956	887	930	0:SP2_SP2_SP3	N	S	C	3:3:1:	4:3:1:	3:3:1:	C-3:S-3:H-1:	C-4:N-3:O-1:	C[6]-3:N-3:H-1:	N(CC[6]H)(SCO)(H)	S(CC3)(NCH)(O)	C(C[6]C[6]2)(NHS)(H)	N(CC[6]H)(SCO)(H)	S(CC3)(NCH)(O)	C(C[6]C[6]2)(NHS)(H)	122.8000	0.000	1	122.8000	0.000	1	122.8000	0.000	1	122.4870	0.196	2	122.1813	4.408	4	122.1813	4.408	4
956	887	930	0:SP2_SP2_SP3	N	S	C	3:3:1:	4:3:1:	3:3:1:	C-3:S-3:H-1:	C-4:N-3:O-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(SCO)(H)	S(CC3)(NCH)(O)	C(C[6a]C[6a]2)(NHS)(O)	N(CC[6a]O)(SCO)(H)	S(CC3)(NCH)(O)	C(C[6a]C[6a]2)(NHS)(O)	122.1740	0.000	1	122.1740	0.000	1	122.1740	0.000	1	122.4870	0.196	2	122.1813	4.408	4	122.1813	4.408	4
956	887	930	0:SP2_SP2_SP3	N	S	C	3:3:1:	4:3:1:	4:3:1:	C-3:S-3:H-1:	C-4:N-3:O-1:	C-4:N-3:O-1:	N(CCO)(SCO)(H)	S(CC3)(NCH)(O)	C(CC[6a]FH)(NHS)(O)	N(CCO)(SCO)(H)	S(CC3)(NCH)(O)	C(CC[6a]FH)(NHS)(O)	119.3600	0.000	1	119.3600	0.000	1	119.3600	0.000	1	121.8755	12.655	2	122.1813	4.408	4	122.1813	4.408	4
956	887	930	0:SP2_SP2_SP3	N	S	C	3:3:1:	4:3:1:	4:3:1:	C-3:S-3:H-1:	C-4:N-3:O-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(SCO)(H)	S(CC3)(NCH)(O)	C(C[5]C[5]N[5]H)(NHS)(O)	N(CC[5]O)(SCO)(H)	S(CC3)(NCH)(O)	C(C[5]C[5]N[5]H)(NHS)(O)	124.3910	0.000	1	124.3910	0.000	1	124.3910	0.000	1	121.8755	12.655	2	122.1813	4.408	4	122.1813	4.408	4
956	887	930	0:SP3_SP2_SP3	N	S	C	3:3:1:	4:3:1:	4:3:1:	C-3:S-3:H-1:	C-4:N-3:O-1:	C[5]-4:N-3:O-1:	N(CC[5]O)(SCO)(H)	S(CC3)(NCH)(O)	C(C[5]C[5]N[5]H)(NHS)(O)	N(CC[5]O)(SCO)(H)	S(CC3)(NCH)(O)	C(C[5]C[5]N[5]H)(NHS)(O)	117.2530	0.000	1	117.2530	0.000	1	117.2530	0.000	1	117.2530	0.000	1	117.2530	0.000	1	117.2530	0.000	1
956	887	951	0:SP2_SP-NON_SP3	N	S	H	3:1:1:	3:3:3:	3:	S-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:	N(SC[6a]2)(H)2	S(C[6a]C[6a]2)2(NHH)	H(NHS)	N(SC[6a]2)(H)2	S(C[6a]C[6a]2)2(NHH)	H(NHS)	121.4970	0.358	2	121.4970	0.128	2	121.4970	0.128	2	121.4970	0.128	2	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	3:3:1:	3:4:1:	3:	C[4a]-3:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[4a]C[4a]2)(SCO)(H)	S(NC[4a]H)(CC3)(O)	H(NC[4a]S)	N(C[4a]C[4a]2)(SCO)(H)	S(NC[4a]H)(CC3)(O)	H(NC[4a]S)	120.6205	0.464	4	120.6205	0.215	4	120.6205	0.215	4	119.0946	6.663	7	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	3:3:1:	3:4:1:	3:	C[6a]-3:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[6a]C[6a]2)(SCO)(H)	S(NC[6a]H)(CC3)(O)	H(NC[6a]S)	N(C[6a]C[6a]2)(SCO)(H)	S(NC[6a]H)(CC3)(O)	H(NC[6a]S)	117.0600	2.966	3	117.0600	8.800	3	117.0600	8.800	3	119.0946	6.663	7	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	3:3:1:	4:3:1:	3:	C-3:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CCO)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CCO)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	120.3000	0.000	1	120.3000	0.000	1	118.0630	3.844	4	118.3024	3.169	5	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	3:3:1:	4:3:1:	3:	C-3:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[5]O)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[5]O)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	117.7790	0.000	1	117.7790	0.000	1	118.0630	3.844	4	118.3024	3.169	5	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	3:3:1:	4:3:1:	3:	C-3:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6]H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6]H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	118.5930	0.000	1	118.5930	0.000	1	118.0630	3.844	4	118.3024	3.169	5	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	3:3:1:	4:3:1:	3:	C-3:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]O)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]O)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	115.5800	0.000	1	115.5800	0.000	1	118.0630	3.844	4	118.3024	3.169	5	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	3:3:1:	4:3:1:	3:	C[6a]-3:S-3:H-1:	C[3x6]-4:N-3:O-1:	N-3:	N(C[6a]C[6a]2)(SC[3x6]O)(H)	S(C[3x6]C[6,6]3)(NC[6a]H)(O)	H(NC[6a]S)	N(C[6a]C[6a]2)(SC[3x6]O)(H)	S(C[3x6]C[6,6]3)(NC[6a]H)(O)	H(NC[6a]S)	119.2600	0.000	1	119.2600	0.000	1	119.2600	0.000	1	118.3024	3.169	5	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	4:3:1:	3:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:N-3:O-1:	N-3:	N(CC[6a]CH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)	H(NCS)	N(CC[6a]CH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)	H(NCS)	121.0380	0.000	1	121.0380	0.000	1	121.0380	0.000	1	121.0380	0.000	1	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[5]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[5]C[5,6a]C[5]2)(SCO)(H)	S(NC[5]H)(CC3)(O)	H(NC[5]S)	N(C[5]C[5,6a]C[5]2)(SCO)(H)	S(NC[5]H)(CC3)(O)	H(NC[5]S)	121.5620	0.000	1	121.5620	0.000	1	121.1498	0.690	6	121.2569	0.466	9	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[5]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[5]C[5,6a]C[5]C)(SCO)(H)	S(NC[5]H)(CC3)(O)	H(NC[5]S)	N(C[5]C[5,6a]C[5]C)(SCO)(H)	S(NC[5]H)(CC3)(O)	H(NC[5]S)	121.0674	0.901	5	121.0674	0.812	5	121.1498	0.690	6	121.2569	0.466	9	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[6]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	121.4710	0.187	3	121.4710	0.035	3	121.4710	0.035	3	121.2569	0.466	9	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC3)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC3)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	121.6982	4.481	5	121.6982	20.084	5	121.4469	4.330	34	121.4469	4.330	34	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CCCH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CCCH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	120.6533	1.648	7	120.6533	2.715	7	121.4469	4.330	34	121.4469	4.330	34	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[5]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[5]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	121.2455	0.774	2	121.2455	0.600	2	121.4469	4.330	34	121.4469	4.330	34	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[5a]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[5a]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	122.2135	2.360	2	122.2135	5.568	2	121.4469	4.330	34	121.4469	4.330	34	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]2H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]2H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	121.9850	2.963	2	121.9850	8.778	2	121.4469	4.330	34	121.4469	4.330	34	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]CC)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]CC)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	119.9575	1.395	2	119.9575	1.946	2	121.4469	4.330	34	121.4469	4.330	34	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	121.7735	1.282	11	121.7735	1.644	11	121.4469	4.330	34	121.4469	4.330	34	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]C[5]H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]C[5]H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	122.0025	0.081	2	122.0025	0.007	2	121.4469	4.330	34	121.4469	4.330	34	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP2_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]C[6]H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]C[6]H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	121.8140	0.000	1	121.8140	0.000	1	121.4469	4.330	34	121.4469	4.330	34	120.8571	4.700	58	120.8571	4.700	58
956	887	951	0:SP3_SP-NON_SP3	N	S	H	3:1:1:	3:3:1:	3:	S-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N-3:	N(SC[6a]O)(H)2	S(C[6a]C[6a]2)(NHH)(O)	H(NHS)	N(SC[6a]O)(H)2	S(C[6a]C[6a]2)(NHH)(O)	H(NHS)	110.6560	4.158	10	110.6560	17.292	10	110.6560	17.292	10	110.6560	17.292	10	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	3:1:1:	3:3:3:	3:	S-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:	N(SC[6a]2)(H)2	S(C[6a]C[6a]2)2(NHH)	H(NHS)	N(SC[6a]2)(H)2	S(C[6a]C[6a]2)2(NHH)	H(NHS)	113.5102	3.789	6	113.5102	14.355	6	113.5102	14.355	6	113.5102	14.355	6	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	3:1:1:	4:3:1:	3:	S-3:H-1:H-1:	C-4:N-3:O-1:	N-3:	N(SCO)(H)2	S(CCHH)(NHH)(O)	H(NHS)	N(SCO)(H)2	S(CCHH)(NHH)(O)	H(NHS)	111.1565	4.861	2	111.1565	23.633	2	111.1565	23.633	2	111.1565	23.633	2	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	3:1:1:	4:4:3:	3:	S-3:H-1:H-1:	C-4:C-4:N-3:	N-3:	N(SCC)(H)2	S(CCHH)2(NHH)	H(NHS)	N(SCC)(H)2	S(CCHH)2(NHH)	H(NHS)	107.0795	3.176	2	107.0795	10.085	2	107.0795	10.085	2	107.0795	10.085	2	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	3:3:1:	3:4:1:	3:	C[6a]-3:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[6a]C[6a]2)(SCO)(H)	S(NC[6a]H)(CC3)(O)	H(NC[6a]S)	N(C[6a]C[6a]2)(SCO)(H)	S(NC[6a]H)(CC3)(O)	H(NC[6a]S)	116.1030	0.673	4	116.1030	0.453	4	116.1030	0.453	4	116.1030	0.453	4	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	3:3:1:	4:3:1:	3:	C-3:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[5]O)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[5]O)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	116.1540	0.000	1	116.1540	0.000	1	116.1540	0.000	1	116.1540	0.000	1	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	3:4:1:	3:3:1:	3:	S-3:C-4:H-1:	C[6a]-3:N-3:O-1:	N-3:	N(SC[6a]O)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)	H(NCS)	N(SC[6a]O)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)	H(NCS)	109.8617	9.273	6	109.8617	85.988	6	109.8617	85.988	6	109.8617	85.988	6	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:3:1:	3:	C-4:S-3:H-1:	C[6]-3:N-3:O-1:	N-3:	N(CC[6a]CC)(SC[6]O)(H)	S(C[6]C[6]2)(NCH)(O)	H(NCS)	N(CC[6a]CC)(SC[6]O)(H)	S(C[6]C[6]2)(NCH)(O)	H(NCS)	117.4920	0.000	1	117.4920	0.000	1	117.4920	0.000	1	116.5989	38.341	8	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:N-3:O-1:	N-3:	N(CC[6a]CH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)	H(NCS)	N(CC[6a]CH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)	H(NCS)	119.8333	6.665	3	119.8333	44.421	3	116.0078	88.154	4	116.5989	38.341	8	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:N-3:O-1:	N-3:	N(CC[6a]SiH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)	H(NCS)	N(CC[6a]SiH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)	H(NCS)	104.5310	0.000	1	104.5310	0.000	1	116.0078	88.154	4	116.5989	38.341	8	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:3:1:	3:	C[5]-4:S-3:H-1:	C[6a]-3:N-3:O-1:	N-3:	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)	H(NC[5]S)	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)	H(NC[5]S)	116.9590	0.000	1	116.9590	0.000	1	117.4065	0.401	2	116.5989	38.341	8	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:3:1:	3:	C[5]-4:S-3:H-1:	C[6a]-3:N-3:O-1:	N-3:	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)	H(NC[5]S)	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)	H(NC[5]S)	117.8540	0.000	1	117.8540	0.000	1	117.4065	0.401	2	116.5989	38.341	8	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:3:1:	3:	C[6]-4:S-3:H-1:	C[6a]-3:N-3:O-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)	H(NC[6]S)	116.4550	0.000	1	116.4550	0.000	1	116.4550	0.000	1	116.5989	38.341	8	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:3:2:	3:	C-4:S-3:H-1:	C[6a]-3:N-3:O-2:	N-3:	N(CC[6a]CH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(OH)	H(NCS)	N(CC[6a]CH)(SC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(OH)	H(NCS)	121.0580	0.000	1	121.0580	0.000	1	121.0580	0.000	1	121.0580	0.000	1	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[3]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[3]C[3]2O)(SCO)(H)	S(NC[3]H)(CC3)(O)	H(NC[3]S)	N(C[3]C[3]2O)(SCO)(H)	S(NC[3]H)(CC3)(O)	H(NC[3]S)	111.4700	0.000	1	111.4700	0.000	1	111.4700	0.000	1	115.4825	12.942	33	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[4]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[4]C[4,4]C[4]H)(SCO)(H)	S(NC[4]H)(CC3)(O)	H(NC[4]S)	N(C[4]C[4,4]C[4]H)(SCO)(H)	S(NC[4]H)(CC3)(O)	H(NC[4]S)	115.8345	2.064	4	115.8345	4.260	4	115.8345	4.260	4	115.4825	12.942	33	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[5]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[5]C[5,6]C[5]H)(SCO)(H)	S(NC[5]H)(CC3)(O)	H(NC[5]S)	N(C[5]C[5,6]C[5]H)(SCO)(H)	S(NC[5]H)(CC3)(O)	H(NC[5]S)	115.0740	0.000	2	115.0740	0.000	2	114.0388	17.785	10	115.4825	12.942	33	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[5]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[5]C[5,6a]C[5]H)(SCO)(H)	S(NC[5]H)(CC3)(O)	H(NC[5]S)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	S(NC[5]H)(CC3)(O)	H(NC[5]S)	112.7268	4.921	5	112.7268	24.221	5	114.0388	17.785	10	115.4825	12.942	33	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[5]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[5]C[5,6a]C[6a]C[5])(SCO)(H)	S(NC[5]H)(CC3)(O)	H(NC[5]S)	N(C[5]C[5,6a]C[6a]C[5])(SCO)(H)	S(NC[5]H)(CC3)(O)	H(NC[5]S)	120.2860	0.000	1	120.2860	0.000	1	114.0388	17.785	10	115.4825	12.942	33	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[5]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[5]C[5]2H)(SCO)(H)	S(NC[5]H)(CC3)(O)	H(NC[5]S)	N(C[5]C[5]2H)(SCO)(H)	S(NC[5]H)(CC3)(O)	H(NC[5]S)	113.1600	3.444	2	113.1600	11.858	2	114.0388	17.785	10	115.4825	12.942	33	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[6]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[6]C[5a,6]C[6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	N(C[6]C[5a,6]C[6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	120.1060	0.000	1	120.1060	0.000	1	116.4293	11.042	18	115.4825	12.942	33	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[6]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[6]C[6,6a]C[5,6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	N(C[6]C[6,6a]C[5,6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	119.8015	1.491	2	119.8015	2.224	2	116.4293	11.042	18	115.4825	12.942	33	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[6]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[6]C[6,6a]C[6]C)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	N(C[6]C[6,6a]C[6]C)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	116.6860	0.000	1	116.6860	0.000	1	116.4293	11.042	18	115.4825	12.942	33	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[6]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[6]C[6,6a]C[6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	N(C[6]C[6,6a]C[6]H)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	115.6199	3.780	8	115.6199	14.285	8	116.4293	11.042	18	115.4825	12.942	33	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[6]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[6]C[6]2C)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	N(C[6]C[6]2C)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	115.9370	2.427	3	115.9370	5.892	3	116.4293	11.042	18	115.4825	12.942	33	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	3:4:1:	3:	C[6]-4:S-3:H-1:	N-3:C-4:O-1:	N-3:	N(C[6]C[6]2H)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	N(C[6]C[6]2H)(SCO)(H)	S(NC[6]H)(CC3)(O)	H(NC[6]S)	115.5207	3.804	3	115.5207	14.471	3	116.4293	11.042	18	115.4825	12.942	33	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CB[5]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CB[5]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	115.7600	0.000	1	115.7600	0.000	1	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC3)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC3)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	114.6050	3.335	9	114.6050	11.122	9	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CCCH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CCCH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	115.2999	4.487	30	115.2999	20.137	30	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CCCH)(SCO)(H)	S(CCFF)(NCH)(O)	H(NCS)	N(CCCH)(SCO)(H)	S(CCFF)(NCH)(O)	H(NCS)	111.2710	0.000	1	111.2710	0.000	1	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CCCH)(SCO)(H)	S(CC[6a]HH)(NCH)(O)	H(NCS)	N(CCCH)(SCO)(H)	S(CC[6a]HH)(NCH)(O)	H(NCS)	121.1337	0.582	3	121.1337	0.339	3	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CCHH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CCHH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	113.8930	0.000	1	113.8930	0.000	1	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[5]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[5]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	117.6690	4.278	8	117.6690	18.298	8	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[5a]2C)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[5a]2C)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	113.2720	0.000	1	113.2720	0.000	1	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[5a]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[5a]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	116.7663	3.747	3	116.7663	14.040	3	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[5a]C[5]H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[5a]C[5]H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	107.2650	0.000	1	107.2650	0.000	1	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	119.2540	3.233	5	119.2540	10.455	5	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]2H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]2H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	117.2107	7.695	6	117.2107	59.217	6	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]2H)(SCO)(H)	S(CCFF)(NCH)(O)	H(NCS)	N(CC[6a]2H)(SCO)(H)	S(CCFF)(NCH)(O)	H(NCS)	113.8710	0.000	1	113.8710	0.000	1	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]CC)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]CC)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	114.7673	6.577	3	114.7673	43.259	3	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]CH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	115.2411	5.883	44	115.2411	34.615	44	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]C[5]C)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]C[5]C)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	114.1000	0.000	1	114.1000	0.000	1	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]C[5]H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]C[5]H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	110.4759	3.928	7	110.4759	15.427	7	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]C[6]H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]C[6]H)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	117.0261	5.061	7	117.0261	25.611	7	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]HH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]HH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	115.0400	0.000	1	115.0400	0.000	1	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CC[6a]SiH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CC[6a]SiH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	111.2870	0.000	1	111.2870	0.000	1	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C-4:N-3:O-1:	N-3:	N(CSiCH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	N(CSiCH)(SCO)(H)	S(CC3)(NCH)(O)	H(NCS)	116.8730	0.000	1	116.8730	0.000	1	115.4451	26.402	135	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:1:	3:	C-4:S-3:H-1:	C[4]-4:N-3:O-1:	N-3:	N(CC[6a]HH)(SC[4]O)(H)	S(C[4]C[4]N[4]H)(NCH)(O)	H(NCS)	N(CC[6a]HH)(SC[4]O)(H)	S(C[4]C[4]N[4]H)(NCH)(O)	H(NCS)	96.8904	0.000	1	96.8904	0.000	1	96.8904	0.000	1	115.3086	28.738	136	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:2:	3:	C-4:S-3:H-1:	C-4:N-3:N-2:	N-3:	N(CC3)(SCN)(H)	S(CH3)(NCH)(NC)	H(NCS)	N(CC3)(SCN)(H)	S(CH3)(NCH)(NC)	H(NCS)	114.7150	0.000	1	114.7150	0.000	1	114.7150	0.000	1	113.5695	2.624	2	114.8707	27.892	211	114.8707	27.892	211
956	887	951	0:SP3_SP-NON_SP3	N	S	H	4:3:1:	4:3:2:	3:	Si-4:S-3:H-1:	C-4:N-3:N-2:	N-3:	N(SiC3)(SCN)(H)	S(CHHP)(NSiH)(NSi)	H(NSiS)	N(SiC3)(SCN)(H)	S(CHHP)(NSiH)(NSi)	H(NSiS)	112.4240	0.000	1	112.4240	0.000	1	112.4240	0.000	1	113.5695	2.624	2	114.8707	27.892	211	114.8707	27.892	211
956	892	930	0:SP2_SP2_SP3	N	N	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:N-4:H-1:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:O-1:	N(CC[5]O)(NH3)(H)	N(NCH)(H)3	C(C[5]N[5]2)(NHN)(O)	N(CC[5]O)(NH3)(H)	N(NCH)(H)3	C(C[5]N[5]2)(NHN)(O)	117.1660	0.246	3	117.1660	0.060	3	117.1660	0.060	3	117.3199	1.317	14	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:N-4:H-1:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)(NH3)(H)	N(NCH)(H)3	C(C[5a]N[5a]2)(NHN)(O)	N(CC[5a]O)(NH3)(H)	N(NCH)(H)3	C(C[5a]N[5a]2)(NHN)(O)	118.0490	0.000	1	118.0490	0.000	1	118.0490	0.000	1	117.3199	1.317	14	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:N-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(NH3)(H)	N(NCH)(H)3	C(C[6]C[6]2)(NHN)(O)	N(CC[6]O)(NH3)(H)	N(NCH)(H)3	C(C[6]C[6]2)(NHN)(O)	117.4514	1.329	9	117.4514	1.767	9	117.4514	1.767	9	117.3199	1.317	14	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:N-4:H-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(NH3)(H)	N(NCH)(H)3	C(C[6a]C[6a]2)(NHN)(O)	N(CC[6a]O)(NH3)(H)	N(NCH)(H)3	C(C[6a]C[6a]2)(NHN)(O)	115.8690	0.000	1	115.8690	0.000	1	115.8690	0.000	1	117.3199	1.317	14	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:N-4:H-1:	B-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(NBHH)(H)	N(BC[6a]3)(NCH)(H)2	C(C[6a]C[6a]2)(NHN)(O)	N(CC[6a]O)(NBHH)(H)	N(BC[6a]3)(NCH)(H)2	C(C[6a]C[6a]2)(NHN)(O)	118.2480	0.000	1	118.2480	0.000	1	118.2480	0.000	1	117.9980	0.125	2	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:N-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(NCHH)(H)	N(CH3)(NCH)(H)2	C(C[6]C[6]2)(NHN)(O)	N(CC[6]O)(NCHH)(H)	N(CH3)(NCH)(H)2	C(C[6]C[6]2)(NHN)(O)	117.7480	0.000	1	117.7480	0.000	1	117.7480	0.000	1	117.9980	0.125	2	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:N-4:H-1:	C-4:C-4:C-4:N-3:	C[6]-3:N-3:O-1:	N(CC[6]O)(NC3)(H)	N(CH3)3(NCH)	C(C[6]C[6]2)(NHN)(O)	N(CC[6]O)(NC3)(H)	N(CH3)3(NCH)	C(C[6]C[6]2)(NHN)(O)	124.2143	1.081	3	124.2143	1.168	3	124.2143	1.168	3	124.2143	1.168	3	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	4:3:1:	3:1:1:1:	3:1:1:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(NH3)(COO)(H)	N(NCH)(H)3	C(NHN)(O)2	N(NH3)(COO)(H)	N(NCH)(H)3	C(NHN)(O)2	114.0720	0.000	1	114.0720	0.000	1	114.0720	0.000	1	114.0720	0.000	1	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	4:3:1:	3:1:1:1:	3:2:1:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-2:O-1:	N(NH3)(CNO)(H)	N(NCH)(H)3	C(NHN)(NN)(O)	N(NH3)(CNO)(H)	N(NCH)(H)3	C(NHN)(NN)(O)	116.6380	0.000	1	116.6380	0.000	1	116.6380	0.000	1	116.6380	0.000	1	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	4:3:1:	3:1:1:1:	3:3:1:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(NH3)(CNO)(H)	N(NCH)(H)3	C(NHH)(NHN)(O)	N(NH3)(CNO)(H)	N(NCH)(H)3	C(NHH)(NHN)(O)	117.5280	0.000	1	117.5280	0.000	1	116.1445	3.986	10	116.8480	4.849	15	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	4:3:1:	3:1:1:1:	3:3:1:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(NH3)(CNO)(H)	N(NCH)(H)3	C(NHN)2(O)	N(NH3)(CNO)(H)	N(NCH)(H)3	C(NHN)2(O)	115.9908	2.054	9	115.9908	4.219	9	116.1445	3.986	10	116.8480	4.849	15	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	4:3:1:	3:1:1:1:	3:3:1:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(NH3)(CNS)(H)	N(NCH)(H)3	C(NHH)(NHN)(S)	N(NH3)(CNS)(H)	N(NCH)(H)3	C(NHH)(NHN)(S)	119.9700	0.750	2	119.9700	0.562	2	118.2550	4.290	5	116.8480	4.849	15	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	4:3:1:	3:1:1:1:	3:3:1:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(NH3)(CNS)(H)	N(NCH)(H)3	C(NHN)2(S)	N(NH3)(CNS)(H)	N(NCH)(H)3	C(NHN)2(S)	117.1117	1.843	3	117.1117	3.396	3	118.2550	4.290	5	116.8480	4.849	15	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	4:3:1:	3:1:1:1:	3:3:2:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(NH3)(CNN)(H)	N(NCH)(H)3	C(NHH)(NHN)(NN)	N(NH3)(CNN)(H)	N(NCH)(H)3	C(NHH)(NHN)(NN)	118.7820	0.690	2	118.7820	0.476	2	118.7820	0.476	2	118.7820	0.476	2	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP2_SP2_SP3	N	N	C	4:3:1:	3:1:1:1:	3:3:3:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(NH3)(CNN)(H)	N(NCH)(H)3	C(NHH)(NHN)2	N(NH3)(CNN)(H)	N(NCH)(H)3	C(NHH)(NHN)2	117.1880	0.000	1	117.1880	0.000	1	117.1880	0.000	1	117.1880	0.000	1	117.6744	6.453	39	117.6744	6.453	39
956	892	930	0:SP3_SP2_SP3	N	N	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:N-4:H-1:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(NH3)(H)	N(NCH)(H)3	C(C[6]C[6]2)(NHN)(O)	N(CC[6]O)(NH3)(H)	N(NCH)(H)3	C(C[6]C[6]2)(NHN)(O)	115.5930	2.152	2	115.5930	4.633	2	115.5930	4.633	2	115.8762	1.666	4	115.9211	5.348	15	115.9211	5.348	15
956	892	930	0:SP3_SP2_SP3	N	N	C	3:4:1:	3:1:1:1:	3:3:1:	C-3:N-4:H-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(NH3)(H)	N(NCH)(H)3	C(C[6a]C[6a]2)(NHN)(O)	N(CC[6a]O)(NH3)(H)	N(NCH)(H)3	C(C[6a]C[6a]2)(NHN)(O)	116.1595	0.207	2	116.1595	0.043	2	116.1595	0.043	2	115.8762	1.666	4	115.9211	5.348	15	115.9211	5.348	15
956	892	930	0:SP3_SP2_SP3	N	N	C	3:4:1:	4:3:1:1:	3:3:1:	C-3:N-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(NCHH)(H)	N(CC3)(NCH)(H)2	C(C[6a]C[6a]2)(NHN)(O)	N(CC[6a]O)(NCHH)(H)	N(CC3)(NCH)(H)2	C(C[6a]C[6a]2)(NHN)(O)	114.5670	0.000	1	114.5670	0.000	1	114.5670	0.000	1	114.5670	0.000	1	115.9211	5.348	15	115.9211	5.348	15
956	892	930	0:SP3_SP2_SP3	N	N	C	3:4:1:	4:4:4:3:	3:3:1:	C-3:N-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(NC3)(H)	N(CH3)3(NCH)	C(C[6a]C[6a]2)(NHN)(O)	N(CC[6a]O)(NC3)(H)	N(CH3)3(NCH)	C(C[6a]C[6a]2)(NHN)(O)	119.7230	0.000	1	119.7230	0.000	1	119.7230	0.000	1	119.7230	0.000	1	115.9211	5.348	15	115.9211	5.348	15
956	892	930	0:SP3_SP2_SP3	N	N	C	4:3:1:	3:1:1:1:	3:3:1:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(NH3)(CNO)(H)	N(NCH)(H)3	C(NHH)(NHN)(O)	N(NH3)(CNO)(H)	N(NCH)(H)3	C(NHH)(NHN)(O)	116.8550	0.000	1	116.8550	0.000	1	114.4253	4.289	6	115.5544	7.437	8	115.9211	5.348	15	115.9211	5.348	15
956	892	930	0:SP3_SP2_SP3	N	N	C	4:3:1:	3:1:1:1:	3:3:1:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:	N(NH3)(CNO)(H)	N(NCH)(H)3	C(NHN)2(O)	N(NH3)(CNO)(H)	N(NCH)(H)3	C(NHN)2(O)	113.9394	1.895	5	113.9394	3.591	5	114.4253	4.289	6	115.5544	7.437	8	115.9211	5.348	15	115.9211	5.348	15
956	892	930	0:SP3_SP2_SP3	N	N	C	4:3:1:	3:1:1:1:	3:3:1:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(NH3)(CNS)(H)	N(NCH)(H)3	C(NHH)(NHN)(S)	N(NH3)(CNS)(H)	N(NCH)(H)3	C(NHH)(NHN)(S)	118.8530	0.000	1	118.8530	0.000	1	118.9415	0.016	2	115.5544	7.437	8	115.9211	5.348	15	115.9211	5.348	15
956	892	930	0:SP3_SP2_SP3	N	N	C	4:3:1:	3:1:1:1:	3:3:1:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:S-1:	N(NH3)(CNS)(H)	N(NCH)(H)3	C(NHN)2(S)	N(NH3)(CNS)(H)	N(NCH)(H)3	C(NHN)2(S)	119.0300	0.000	1	119.0300	0.000	1	118.9415	0.016	2	115.5544	7.437	8	115.9211	5.348	15	115.9211	5.348	15
956	892	930	0:SP3_SP2_SP3	N	N	C	4:3:1:	3:1:1:1:	3:3:2:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:N-2:	N(NH3)(CNN)(H)	N(NCH)(H)3	C(NHH)(NHN)(NN)	N(NH3)(CNN)(H)	N(NCH)(H)3	C(NHH)(NHN)(NN)	116.5870	0.000	1	116.5870	0.000	1	116.5870	0.000	1	116.5870	0.000	1	115.9211	5.348	15	115.9211	5.348	15
956	892	951	0:SP2_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[5]O)(NH3)(H)	N(NCH)(H)3	H(NCN)	N(CC[5]O)(NH3)(H)	N(NCH)(H)3	H(NCN)	117.9740	2.855	3	117.9740	8.149	3	117.8819	9.779	14	116.3877	17.692	18	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[5a]O)(NH3)(H)	N(NCH)(H)3	H(NCN)	N(CC[5a]O)(NH3)(H)	N(NCH)(H)3	H(NCN)	120.9820	0.000	1	120.9820	0.000	1	117.8819	9.779	14	116.3877	17.692	18	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6]O)(NH3)(H)	N(NCH)(H)3	H(NCN)	N(CC[6]O)(NH3)(H)	N(NCH)(H)3	H(NCN)	117.7147	3.490	9	117.7147	12.179	9	117.8819	9.779	14	116.3877	17.692	18	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6a]O)(NH3)(H)	N(NCH)(H)3	H(NCN)	N(CC[6a]O)(NH3)(H)	N(NCH)(H)3	H(NCN)	116.0100	0.000	1	116.0100	0.000	1	117.8819	9.779	14	116.3877	17.692	18	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C[5]-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5]C[5]N[5])(NH3)(H)	N(NC[5]H)(H)3	H(NC[5]N)	N(C[5]C[5]N[5])(NH3)(H)	N(NC[5]H)(H)3	H(NC[5]N)	111.9340	2.915	2	111.9340	8.495	2	111.9340	8.495	2	116.3877	17.692	18	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C[5a]-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5a]N[5a]2)(NH3)(H)	N(NC[5a]H)(H)3	H(NC[5a]N)	N(C[5a]N[5a]2)(NH3)(H)	N(NC[5a]H)(H)3	H(NC[5a]N)	113.7070	0.000	1	113.7070	0.000	1	113.7070	0.000	1	116.3877	17.692	18	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(NH3)(H)	N(NC[6a]H)(H)3	H(NC[6a]N)	N(C[6a]C[6a,6a]C[6a])(NH3)(H)	N(NC[6a]H)(H)3	H(NC[6a]N)	107.0580	0.000	1	107.0580	0.000	1	107.0580	0.000	1	116.3877	17.692	18	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	3:4:1:	4:3:1:1:	3:	C-3:N-4:H-1:	B-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(NBHH)(H)	N(BC[6a]3)(NCH)(H)2	H(NCN)	N(CC[6a]O)(NBHH)(H)	N(BC[6a]3)(NCH)(H)2	H(NCN)	120.8680	0.000	1	120.8680	0.000	1	120.8680	0.000	1	122.2680	3.920	2	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	3:4:1:	4:3:1:1:	3:	C-3:N-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]O)(NCHH)(H)	N(CH3)(NCH)(H)2	H(NCN)	N(CC[6]O)(NCHH)(H)	N(CH3)(NCH)(H)2	H(NCN)	123.6680	0.000	1	123.6680	0.000	1	123.6680	0.000	1	122.2680	3.920	2	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	3:4:1:	4:4:4:3:	3:	C-3:N-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6]O)(NC3)(H)	N(CH3)3(NCH)	H(NCN)	N(CC[6]O)(NC3)(H)	N(CH3)3(NCH)	H(NCN)	117.9090	0.417	3	117.9090	0.174	3	117.9090	0.174	3	117.9090	0.174	3	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	4:1:1:	4:3:1:1:	3:	N-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(NCHH)(H)2	N(CH3)(NHH)(H)2	H(NHN)	N(NCHH)(H)2	N(CH3)(NHH)(H)2	H(NHN)	118.9855	13.456	2	118.9855	181.051	2	118.9855	181.051	2	118.9855	181.051	2	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	4:3:1:	3:1:1:1:	3:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(NH3)(CNN)(H)	N(NCH)(H)3	H(NCN)	N(NH3)(CNN)(H)	N(NCH)(H)3	H(NCN)	118.4540	3.098	3	118.4540	9.595	3	117.9824	10.095	20	117.9824	10.095	20	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	4:3:1:	3:1:1:1:	3:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(NH3)(CNO)(H)	N(NCH)(H)3	H(NCN)	N(NH3)(CNO)(H)	N(NCH)(H)3	H(NCN)	117.7638	3.539	11	117.7638	12.522	11	117.9824	10.095	20	117.9824	10.095	20	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	4:3:1:	3:1:1:1:	3:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(NH3)(CNS)(H)	N(NCH)(H)3	H(NCN)	N(NH3)(CNS)(H)	N(NCH)(H)3	H(NCN)	117.1792	2.117	5	117.1792	4.481	5	117.9824	10.095	20	117.9824	10.095	20	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	4:3:1:	3:1:1:1:	3:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(NH3)(COO)(H)	N(NCH)(H)3	H(NCN)	N(NH3)(COO)(H)	N(NCH)(H)3	H(NCN)	122.9880	0.000	1	122.9880	0.000	1	117.9824	10.095	20	117.9824	10.095	20	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP2_SP-NON_SP3	N	N	H	4:4:1:	3:1:1:1:	3:	C[5]-4:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5]C[5]2H)(NH3)(H)	N(NC[5]H)(H)3	H(NC[5]N)	N(C[5]C[5]2H)(NH3)(H)	N(NC[5]H)(H)3	H(NC[5]N)	123.6630	0.000	1	123.6630	0.000	1	123.6630	0.000	1	123.6630	0.000	1	117.7070	17.582	46	117.7070	17.582	46
956	892	951	0:SP3_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6]O)(NH3)(H)	N(NCH)(H)3	H(NCN)	N(CC[6]O)(NH3)(H)	N(NCH)(H)3	H(NCN)	117.6070	1.341	2	117.6070	1.797	2	114.7627	12.706	4	111.5503	11.253	17	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6a]O)(NH3)(H)	N(NCH)(H)3	H(NCN)	N(CC[6a]O)(NH3)(H)	N(NCH)(H)3	H(NCN)	111.9185	1.991	2	111.9185	3.962	2	114.7627	12.706	4	111.5503	11.253	17	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C[5]-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5]C[5]N[5])(NH3)(H)	N(NC[5]H)(H)3	H(NC[5]N)	N(C[5]C[5]N[5])(NH3)(H)	N(NC[5]H)(H)3	H(NC[5]N)	109.8037	4.290	3	109.8037	18.404	3	110.2572	13.092	4	111.5503	11.253	17	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C[5]-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5]N[5]2)(NH3)(H)	N(NC[5]H)(H)3	H(NC[5]N)	N(C[5]N[5]2)(NH3)(H)	N(NC[5]H)(H)3	H(NC[5]N)	111.6180	0.000	1	111.6180	0.000	1	110.2572	13.092	4	111.5503	11.253	17	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C[5a]-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5a]N[5a]2)(NH3)(H)	N(NC[5a]H)(H)3	H(NC[5a]N)	N(C[5a]N[5a]2)(NH3)(H)	N(NC[5a]H)(H)3	H(NC[5a]N)	110.8675	0.737	4	110.8675	0.543	4	110.8675	0.543	4	111.5503	11.253	17	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C[6]-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6]C[6,6a]N[6])(NH3)(H)	N(NC[6]H)(H)3	H(NC[6]N)	N(C[6]C[6,6a]N[6])(NH3)(H)	N(NC[6]H)(H)3	H(NC[6]N)	110.8630	0.000	1	110.8630	0.000	1	112.5785	5.886	2	111.5503	11.253	17	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C[6]-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(NH3)(H)	N(NC[6]H)(H)3	H(NC[6]N)	N(C[6]C[6]N[6])(NH3)(H)	N(NC[6]H)(H)3	H(NC[6]N)	114.2940	0.000	1	114.2940	0.000	1	112.5785	5.886	2	111.5503	11.253	17	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:N-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(NH3)(H)	N(NC[6a]H)(H)3	H(NC[6a]N)	N(C[6a]C[6a]2)(NH3)(H)	N(NC[6a]H)(H)3	H(NC[6a]N)	109.2160	3.664	3	109.2160	13.424	3	109.2160	13.424	3	111.5503	11.253	17	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	3:4:1:	4:3:1:1:	3:	C-3:N-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(NCHH)(H)	N(CC3)(NCH)(H)2	H(NCN)	N(CC[6a]O)(NCHH)(H)	N(CC3)(NCH)(H)2	H(NCN)	115.3530	0.000	1	115.3530	0.000	1	115.3530	0.000	1	115.3530	0.000	1	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	3:4:1:	4:4:4:3:	3:	C-3:N-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]O)(NC3)(H)	N(CH3)3(NCH)	H(NCN)	N(CC[6a]O)(NC3)(H)	N(CH3)3(NCH)	H(NCN)	112.2860	0.000	1	112.2860	0.000	1	112.2860	0.000	1	112.2860	0.000	1	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:1:1:	3:1:1:1:	3:	N-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(NH3)(H)2	N(NHH)(H)3	H(NHN)	N(NH3)(H)2	N(NHH)(H)3	H(NHN)	106.5260	3.532	224	106.5260	12.474	224	106.5260	12.474	224	106.5260	12.474	224	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:1:1:	4:3:1:1:	3:	N-4:H-1:H-1:	B-4:N-3:H-1:H-1:	N-3:	N(NBHH)(H)2	N(BC[6a]2C)(NHH)(H)2	H(NHN)	N(NBHH)(H)2	N(BC[6a]2C)(NHH)(H)2	H(NHN)	105.7029	2.154	8	105.7029	4.640	8	105.7465	4.363	10	107.8040	11.091	64	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:1:1:	4:3:1:1:	3:	N-4:H-1:H-1:	B-4:N-3:H-1:H-1:	N-3:	N(NBHH)(H)2	N(BH3)(NHH)(H)2	H(NHN)	N(NBHH)(H)2	N(BH3)(NHH)(H)2	H(NHN)	105.9210	2.591	2	105.9210	6.712	2	105.7465	4.363	10	107.8040	11.091	64	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:1:1:	4:3:1:1:	3:	N-4:H-1:H-1:	B[6,6]-4:N-3:H-1:H-1:	N-3:	N(NB[6,6]HH)(H)2	N(B[6,6]C[6,6]2C)(NHH)(H)2	H(NHN)	N(NB[6,6]HH)(H)2	N(B[6,6]C[6,6]2C)(NHH)(H)2	H(NHN)	105.2922	2.266	8	105.2922	5.137	8	105.2922	5.137	8	107.8040	11.091	64	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:1:1:	4:3:1:1:	3:	N-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(NCHH)(H)2	N(CC3)(NHH)(H)2	H(NHN)	N(NCHH)(H)2	N(CC3)(NHH)(H)2	H(NHN)	108.5170	1.116	2	108.5170	1.245	2	109.0937	6.829	44	107.8040	11.091	64	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:1:1:	4:3:1:1:	3:	N-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(NCHH)(H)2	N(CH3)(NHH)(H)2	H(NHN)	N(NCHH)(H)2	N(CH3)(NHH)(H)2	H(NHN)	109.1211	2.667	42	109.1211	7.115	42	109.0937	6.829	44	107.8040	11.091	64	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:1:1:	4:3:1:1:	3:	N-4:H-1:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(NC[6]HH)(H)2	N(C[6]C[6]2C)(NHH)(H)2	H(NHN)	N(NC[6]HH)(H)2	N(C[6]C[6]2C)(NHH)(H)2	H(NHN)	99.7655	5.885	2	99.7655	34.636	2	99.7655	34.636	2	107.8040	11.091	64	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:1:1:	4:4:3:1:	3:	N-4:H-1:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(NCCH)(H)2	N(CH3)2(NHH)(H)	H(NHN)	N(NCCH)(H)2	N(CH3)2(NHH)(H)	H(NHN)	105.2803	2.682	10	105.2803	7.195	10	105.2803	7.195	10	105.2803	7.195	10	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:1:1:	4:4:4:3:	3:	N-4:H-1:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(NC3)(H)2	N(CClHH)(CH3)2(NHH)	H(NHN)	N(NC3)(H)2	N(CClHH)(CH3)2(NHH)	H(NHN)	112.7843	3.995	12	112.7843	15.957	12	112.7843	15.957	12	112.7843	15.957	12	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:3:1:	3:1:1:1:	3:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(NH3)(CNN)(H)	N(NCH)(H)3	H(NCN)	N(NH3)(CNN)(H)	N(NCH)(H)3	H(NCN)	112.1840	0.000	1	112.1840	0.000	1	115.0880	5.954	9	115.0880	5.954	9	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:3:1:	3:1:1:1:	3:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(NH3)(CNO)(H)	N(NCH)(H)3	H(NCN)	N(NH3)(CNO)(H)	N(NCH)(H)3	H(NCN)	115.6828	2.127	6	115.6828	4.525	6	115.0880	5.954	9	115.0880	5.954	9	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:3:1:	3:1:1:1:	3:	N-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(NH3)(CNS)(H)	N(NCH)(H)3	H(NCN)	N(NH3)(CNS)(H)	N(NCH)(H)3	H(NCN)	114.7555	3.772	2	114.7555	14.231	2	115.0880	5.954	9	115.0880	5.954	9	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:4:1:	3:4:4:1:	3:	C[6]-4:N-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6]C[6]2H)(NCCH)(H)	N(NC[6]H)(CH3)2(H)	H(NC[6]N)	N(C[6]C[6]2H)(NCCH)(H)	N(NC[6]H)(CH3)2(H)	H(NC[6]N)	108.1250	0.000	1	108.1250	0.000	1	108.1250	0.000	1	108.1250	0.000	1	107.4812	16.029	340	107.4812	16.029	340
956	892	951	0:SP3_SP-NON_SP3	N	N	H	4:4:1:	4:4:3:1:	3:	P-4:N-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2Ru)(NCCH)(H)	N(CH3)2(NHP)(H)	H(NNP)	N(PC[6a]2Ru)(NCCH)(H)	N(CH3)2(NHP)(H)	H(NNP)	108.2240	0.000	1	108.2240	0.000	1	108.2240	0.000	1	108.2240	0.000	1	107.4812	16.029	340	107.4812	16.029	340
956	893	893	0:SP2_SP2_SP3	N	O	O	3:2:2:	4:3:	3:3:	C-3:O-2:O-2:	C-4:N-3:	C-3:N-3:	N(CC[6a]O)(OC)2	O(CC[6a]HH)(NCO)	O(CC[6a]O)(NCO)	N(CC[6a]O)(OC)2	O(CC[6a]HH)(NCO)	O(CC[6a]O)(NCO)	105.4700	0.000	1	105.4700	0.000	1	105.4700	0.000	1	105.4700	0.000	1	105.4700	0.000	1	105.4700	0.000	1
956	893	893	0:SP2_SP3_SP3	N	O	O	3:2:2:	3:1:	3:1:	C[6a]-3:O-2:O-2:	N-3:H-1:	N-3:H-1:	N(C[6a]C[6a]2)(OH)2	O(NC[6a]O)(H)	O(NC[6a]O)(H)	N(C[6a]C[6a]2)(OH)2	O(NC[6a]O)(H)	O(NC[6a]O)(H)	123.6000	0.975	3	123.6000	0.951	3	123.6000	0.951	3	123.6000	0.951	3	114.5435	103.691	6	114.5435	103.691	6
956	893	893	0:SP2_SP3_SP3	N	O	O	3:2:2:	4:3:	4:3:	C-3:O-2:O-2:	C-4:N-3:	C-4:N-3:	N(CC[6a]O)(OC)2	O(CC[6a]HH)(NCO)	O(CH3)(NCO)	N(CC[6a]O)(OC)2	O(CC[6a]HH)(NCO)	O(CH3)(NCO)	109.4480	0.000	1	109.4480	0.000	1	109.4480	0.000	1	105.4870	12.217	3	114.5435	103.691	6	114.5435	103.691	6
956	893	893	0:SP2_SP3_SP3	N	O	O	3:2:2:	4:3:	4:3:	C-3:O-2:O-2:	Si-4:N-3:	Si-4:N-3:	N(CCC)(OSi)2	O(SiC3)(NCO)	O(SiC3)(NCO)	N(CCC)(OSi)2	O(SiC3)(NCO)	O(SiC3)(NCO)	104.1770	0.000	1	104.1770	0.000	1	103.5065	0.899	2	105.4870	12.217	3	114.5435	103.691	6	114.5435	103.691	6
956	893	893	0:SP2_SP3_SP3	N	O	O	3:2:2:	4:3:	4:3:	C-3:O-2:O-2:	Si-4:N-3:	Si-4:N-3:	N(CCH)(OSi)2	O(SiC3)(NCO)	O(SiC3)(NCO)	N(CCH)(OSi)2	O(SiC3)(NCO)	O(SiC3)(NCO)	102.8360	0.000	1	102.8360	0.000	1	103.5065	0.899	2	105.4870	12.217	3	114.5435	103.691	6	114.5435	103.691	6
956	893	893	0:SP3_SP2_SP3	N	O	O	3:2:2:	4:3:	3:3:	C-3:O-2:O-2:	C-4:N-3:	C-3:N-3:	N(CC[6a]O)(OC)2	O(CC[6a]HH)(NCO)	O(CC[6a]O)(NCO)	N(CC[6a]O)(OC)2	O(CC[6a]HH)(NCO)	O(CC[6a]O)(NCO)	104.5170	0.000	1	104.5170	0.000	1	104.5170	0.000	1	104.5170	0.000	1	104.5170	0.000	1	104.5170	0.000	1
956	893	893	0:SP3_SP3_SP3	N	O	O	3:2:2:	4:3:	4:3:	C-3:O-2:O-2:	C-4:N-3:	C-4:N-3:	N(CC[6a]O)(OC)2	O(CCHH)(NCO)	O(CH3)(NCO)	N(CC[6a]O)(OC)2	O(CCHH)(NCO)	O(CH3)(NCO)	109.3670	0.000	1	109.3670	0.000	1	109.3670	0.000	1	109.3670	0.000	1	109.3670	0.000	1	109.3670	0.000	1
956	893	930	0:SP2_SP2_SP2	N	O	C	2:3:1:	3:3:	4:3:1:	O-2:C-3:H-1:	C[6a]-3:N-3:	C-4:N-3:O-1:	N(OC[6a])(CCO)(H)	O(C[6a]C[6a]2)(NCH)	C(CH3)(NHO)(O)	N(OC[6a])(CCO)(H)	O(C[6a]C[6a]2)(NCH)	C(CH3)(NHO)(O)	116.5260	0.000	1	116.5260	0.000	1	116.5260	0.000	1	116.5260	0.000	1	114.9626	6.188	16	114.9626	6.188	16
956	893	930	0:SP2_SP2_SP2	N	O	C	2:4:3:	3:3:	4:3:1:	O-2:C-4:C-3:	C[6a]-3:N-3:	C-4:N-3:O-1:	N(OC[6a])(CCHO)(CCO)	O(C[6a]C[6a]2)(NCC)	C(CH3)(NCO)(O)	N(OC[6a])(CCHO)(CCO)	O(C[6a]C[6a]2)(NCC)	C(CH3)(NCO)(O)	115.8300	0.000	1	115.8300	0.000	1	115.8300	0.000	1	115.8300	0.000	1	114.9626	6.188	16	114.9626	6.188	16
956	893	930	0:SP2_SP2_SP2	N	O	C	3:2:1:	3:3:	3:2:1:	C-3:O-2:H-1:	C-3:N-3:	N-3:O-2:O-1:	N(COO)(OC)(H)	O(CC[6a]O)(NCH)	C(NHO)(OC)(O)	N(COO)(OC)(H)	O(CC[6a]O)(NCH)	C(NHO)(OC)(O)	112.4170	0.000	1	112.4170	0.000	1	112.4170	0.000	1	112.4170	0.000	1	114.9626	6.188	16	114.9626	6.188	16
956	893	930	0:SP2_SP2_SP2	N	O	C	3:2:1:	3:3:	4:3:1:	C-3:O-2:H-1:	C-3:N-3:	C-4:N-3:O-1:	N(CCO)(OC)(H)	O(CC[3x6]O)(NCH)	C(CCHH)(NHO)(O)	N(CCO)(OC)(H)	O(CC[3x6]O)(NCH)	C(CCHH)(NHO)(O)	117.7310	0.000	1	117.7310	0.000	1	117.7310	0.000	1	117.7310	0.000	1	114.9626	6.188	16	114.9626	6.188	16
956	893	930	0:SP2_SP2_SP2	N	O	C	3:2:2:	3:3:	3:3:1:	C-3:O-2:O-2:	C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(OC)2	O(CC[6a]O)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	N(CC[6a]O)(OC)2	O(CC[6a]O)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	108.5870	0.000	1	108.5870	0.000	1	108.5870	0.000	1	108.5870	0.000	1	114.9626	6.188	16	114.9626	6.188	16
956	893	930	0:SP2_SP2_SP2	N	O	C	3:3:2:	3:3:	3:3:1:	C-3:C-3:O-2:	C-3:N-3:	N-3:N-3:O-1:	N(CCO)(CNO)(OC)	O(CNO)(NCC)	C(NCH)(NCO)(O)	N(CCO)(CNO)(OC)	O(CNO)(NCC)	C(NCH)(NCO)(O)	113.5850	0.403	2	113.5850	0.162	2	113.5850	0.162	2	115.0229	4.998	7	114.9626	6.188	16	114.9626	6.188	16
956	893	930	0:SP2_SP2_SP2	N	O	C	3:3:2:	3:3:	3:3:1:	C[6a]-3:C-3:O-2:	N-3:C-3:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(OC)	O(NC[6a]C)(CCO)	C(C[6a]C[6a]2)(NC[6a]O)(O)	N(C[6a]C[6a]2)(CC[6a]O)(OC)	O(NC[6a]C)(CCO)	C(C[6a]C[6a]2)(NC[6a]O)(O)	115.5980	2.451	5	115.5980	6.009	5	115.5980	6.009	5	115.0229	4.998	7	114.9626	6.188	16	114.9626	6.188	16
956	893	930	0:SP2_SP2_SP2	N	O	C	3:3:2:	3:3:	4:3:1:	C-3:C-3:O-2:	C-3:N-3:	C-4:N-3:O-1:	N(CCO)(CNO)(OC)	O(CNO)(NCC)	C(CH3)(NCO)(O)	N(CCO)(CNO)(OC)	O(CNO)(NCC)	C(CH3)(NCO)(O)	116.0830	0.023	2	116.0830	0.001	2	116.0830	0.001	2	116.0830	0.001	2	114.9626	6.188	16	114.9626	6.188	16
956	893	930	0:SP2_SP2_SP2	N	O	C	4:3:2:	3:3:	3:3:1:	C-4:C-3:O-2:	C-3:N-3:	N-3:N-3:O-1:	N(CH3)(CNO)(OC)	O(CCO)(NCC)	C(NCH)(NCO)(O)	N(CH3)(CNO)(OC)	O(CCO)(NCC)	C(NCH)(NCO)(O)	116.4280	0.000	1	116.4280	0.000	1	116.4280	0.000	1	116.4280	0.000	1	114.9626	6.188	16	114.9626	6.188	16
956	893	930	0:SP2_SP2_SP2	N	O	C	4:3:2:	3:3:	4:3:1:	C-4:C-3:O-2:	C-3:N-3:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	O(CCO)(NCC)	C(CC[6a]HH)(NCO)(O)	N(CH3)(CCO)(OC)	O(CCO)(NCC)	C(CC[6a]HH)(NCO)(O)	114.5560	0.000	1	114.5560	0.000	1	114.5560	0.000	1	114.5560	0.000	1	114.9626	6.188	16	114.9626	6.188	16
956	893	930	0:SP2_SP2_SP3	N	O	C	2:3:1:	4:3:	4:3:1:	O-2:C-3:H-1:	C[3]-4:N-3:	C-4:N-3:O-1:	N(OC[3])(CCO)(H)	O(C[3]C[3]2C)(NCH)	C(CCHO)(NHO)(O)	N(OC[3])(CCO)(H)	O(C[3]C[3]2C)(NCH)	C(CCHO)(NHO)(O)	117.2430	0.000	1	117.2430	0.000	1	117.2430	0.000	1	117.2430	0.000	1	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:1:	C-3:O-2:H-1:	N-3:H-1:	C-3:N-3:O-1:	N(CCO)(OH)(H)	O(NCH)(H)	C(CNO)(NHO)(O)	N(CCO)(OH)(H)	O(NCH)(H)	C(CNO)(NHO)(O)	119.8270	0.000	1	119.8270	0.000	1	119.8270	0.000	1	118.9201	3.028	23	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:1:	C-3:O-2:H-1:	N-3:H-1:	C[5a]-3:N-3:H-1:	N(CC[5a]H)(OH)(H)	O(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(NHO)(H)	N(CC[5a]H)(OH)(H)	O(NCH)(H)	C(C[5a]C[5a,6a]C[5a])(NHO)(H)	118.3420	0.000	1	118.3420	0.000	1	118.3420	0.000	1	118.9201	3.028	23	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:1:	C-3:O-2:H-1:	N-3:H-1:	C[6]-3:N-3:O-1:	N(CC[6]O)(OH)(H)	O(NCH)(H)	C(C[6]C[6]2)(NHO)(O)	N(CC[6]O)(OH)(H)	O(NCH)(H)	C(C[6]C[6]2)(NHO)(O)	119.6470	0.000	1	119.6470	0.000	1	119.6470	0.000	1	118.9201	3.028	23	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:1:	C-3:O-2:H-1:	N-3:H-1:	C[6a]-3:N-3:H-1:	N(CC[6a]H)(OH)(H)	O(NCH)(H)	C(C[6a]C[6a]2)(NHO)(H)	N(CC[6a]H)(OH)(H)	O(NCH)(H)	C(C[6a]C[6a]2)(NHO)(H)	118.3840	0.000	1	118.3840	0.000	1	118.3840	0.000	1	118.9201	3.028	23	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:1:	C-3:O-2:H-1:	N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(OH)(H)	O(NCH)(H)	C(C[6a]C[6a]2)(NHO)(O)	N(CC[6a]O)(OH)(H)	O(NCH)(H)	C(C[6a]C[6a]2)(NHO)(O)	119.7585	1.080	11	119.7585	1.167	11	119.5752	1.134	16	118.9201	3.028	23	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:1:	C-3:O-2:H-1:	N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(OH)(H)	O(NCH)(H)	C(C[6a]C[6a]N[6a])(NHO)(O)	N(CC[6a]O)(OH)(H)	O(NCH)(H)	C(C[6a]C[6a]N[6a])(NHO)(O)	119.1720	1.019	5	119.1720	1.039	5	119.5752	1.134	16	118.9201	3.028	23	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:1:	C-3:O-2:H-1:	N-3:H-1:	N-3:N-3:O-1:	N(CNO)(OH)(H)	O(NCH)(H)	C(NCH)(NHO)(O)	N(CNO)(OH)(H)	O(NCH)(H)	C(NCH)(NHO)(O)	114.9835	0.033	2	114.9835	0.001	2	115.2530	0.218	3	118.9201	3.028	23	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:1:	C-3:O-2:H-1:	N-3:H-1:	N-3:N-3:O-1:	N(CNO)(OH)(H)	O(NCH)(H)	C(NC[6a]H)(NHO)(O)	N(CNO)(OH)(H)	O(NCH)(H)	C(NC[6a]H)(NHO)(O)	115.7920	0.000	1	115.7920	0.000	1	115.2530	0.218	3	118.9201	3.028	23	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:3:	C-3:O-2:H-1:	N-3:H-1:	C-3:N-3:N-3:	N(CCN)(OH)(H)	O(NCH)(H)	C(CNN)(NHH)(NHO)	N(CCN)(OH)(H)	O(NCH)(H)	C(CNN)(NHH)(NHO)	118.5280	0.000	1	118.5280	0.000	1	118.5280	0.000	1	117.9640	5.337	3	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:3:	C-3:O-2:H-1:	N-3:H-1:	C[6a]-3:N-3:N-3:	N(CC[6a]N)(OH)(H)	O(NCH)(H)	C(C[6a]C[6a]2)(NHH)(NHO)	N(CC[6a]N)(OH)(H)	O(NCH)(H)	C(C[6a]C[6a]2)(NHH)(NHO)	119.9400	0.000	1	119.9400	0.000	1	119.9400	0.000	1	117.9640	5.337	3	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:3:	C-3:O-2:H-1:	N-3:H-1:	N-3:N-3:N-3:	N(CNN)(OH)(H)	O(NCH)(H)	C(NOsH)(NHH)(NHO)	N(CNN)(OH)(H)	O(NCH)(H)	C(NOsH)(NHH)(NHO)	115.4240	0.000	1	115.4240	0.000	1	115.4240	0.000	1	117.9640	5.337	3	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	4:3:1:	C-3:O-2:H-1:	N-3:H-1:	C-4:N-3:O-1:	N(CCO)(OH)(H)	O(NCH)(H)	C(CCHH)(NHO)(O)	N(CCO)(OH)(H)	O(NCH)(H)	C(CCHH)(NHO)(O)	120.1790	0.936	5	120.1790	0.877	5	120.3019	1.095	7	120.4778	1.186	8	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	4:3:1:	C-3:O-2:H-1:	N-3:H-1:	C-4:N-3:O-1:	N(CCO)(OH)(H)	O(NCH)(H)	C(CH3)(NHO)(O)	N(CCO)(OH)(H)	O(NCH)(H)	C(CH3)(NHO)(O)	121.7920	0.000	1	121.7920	0.000	1	120.3019	1.095	7	120.4778	1.186	8	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	4:3:1:	C-3:O-2:H-1:	N-3:H-1:	C-4:N-3:O-1:	N(CCO)(OH)(H)	O(NCH)(H)	C(CHHN)(NHO)(O)	N(CCO)(OH)(H)	O(NCH)(H)	C(CHHN)(NHO)(O)	119.4260	0.000	1	119.4260	0.000	1	120.3019	1.095	7	120.4778	1.186	8	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	4:3:1:	C-3:O-2:H-1:	N-3:H-1:	C[6]-4:N-3:O-1:	N(CC[6]O)(OH)(H)	O(NCH)(H)	C(C[6]C[6]2H)(NHO)(O)	N(CC[6]O)(OH)(H)	O(NCH)(H)	C(C[6]C[6]2H)(NHO)(O)	121.7090	0.000	1	121.7090	0.000	1	121.7090	0.000	1	120.4778	1.186	8	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	4:3:3:	C-3:O-2:H-1:	N-3:H-1:	C-4:N-3:N-3:	N(CCN)(OH)(H)	O(NCH)(H)	C(CC3)(NHH)(NHO)	N(CCN)(OH)(H)	O(NCH)(H)	C(CC3)(NHH)(NHO)	118.7530	0.000	1	118.7530	0.000	1	118.7530	0.000	1	118.7530	0.000	1	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	3:1:	4:4:3:	C-3:O-2:H-1:	N-3:H-1:	C-4:C-4:N-3:	N(CCC)(OH)(H)	O(NCH)(H)	C(CH3)2(NHO)	N(CCC)(OH)(H)	O(NCH)(H)	C(CH3)2(NHO)	121.4090	0.000	1	121.4090	0.000	1	121.4090	0.000	1	121.4090	0.000	1	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	3:2:1:	C-3:O-2:H-1:	C-4:N-3:	N-3:O-2:O-1:	N(COO)(OC)(H)	O(CC3)(NCH)	C(NHO)(OC)(O)	N(COO)(OC)(H)	O(CC3)(NCH)	C(NHO)(OC)(O)	114.2995	3.169	2	114.2995	10.040	2	114.2995	10.040	2	113.2803	8.136	3	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	3:2:1:	C-3:O-2:H-1:	P-4:N-3:	N-3:O-2:O-1:	N(COO)(OP)(H)	O(PC[6a]2O)(NCH)	C(NHO)(OC)(O)	N(COO)(OP)(H)	O(PC[6a]2O)(NCH)	C(NHO)(OC)(O)	111.2420	0.000	1	111.2420	0.000	1	111.2420	0.000	1	113.2803	8.136	3	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	3:3:1:	C-3:O-2:H-1:	C-4:N-3:	C[6]-3:N-3:O-1:	N(CC[6]O)(OC)(H)	O(CH3)(NCH)	C(C[6]C[6]O[6])(NHO)(O)	N(CC[6]O)(OC)(H)	O(CH3)(NCH)	C(C[6]C[6]O[6])(NHO)(O)	118.1240	0.000	1	118.1240	0.000	1	118.1240	0.000	1	115.8861	5.320	16	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	3:3:1:	C-3:O-2:H-1:	C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(OC)(H)	O(CH3)(NCH)	C(C[6a]C[6,6a]C[6a])(NHO)(O)	N(CC[6a]O)(OC)(H)	O(CH3)(NCH)	C(C[6a]C[6,6a]C[6a])(NHO)(O)	117.7240	0.000	1	117.7240	0.000	1	117.5845	0.385	4	115.8861	5.320	16	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	3:3:1:	C-3:O-2:H-1:	C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(OC)(H)	O(CH3)(NCH)	C(C[6a]C[6a]2)(NHO)(O)	N(CC[6a]O)(OC)(H)	O(CH3)(NCH)	C(C[6a]C[6a]2)(NHO)(O)	117.5380	0.751	3	117.5380	0.564	3	117.5845	0.385	4	115.8861	5.320	16	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	3:3:1:	C-3:O-2:H-1:	C-4:N-3:	N-3:N-3:O-1:	N(CNO)(OC)(H)	O(CC[3]HH)(NCH)	C(NHH)(NHO)(O)	N(CNO)(OC)(H)	O(CC[3]HH)(NCH)	C(NHH)(NHO)(O)	115.7410	0.000	1	115.7410	0.000	1	114.0226	4.837	7	115.8861	5.320	16	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	3:3:1:	C-3:O-2:H-1:	C-4:N-3:	N-3:N-3:O-1:	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	C(NCH)(NHO)(O)	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	C(NCH)(NHO)(O)	118.3010	0.000	1	118.3010	0.000	1	114.0226	4.837	7	115.8861	5.320	16	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	3:3:1:	C-3:O-2:H-1:	C-4:N-3:	N-3:N-3:O-1:	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	C(NCO)(NHO)(O)	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	C(NCO)(NHO)(O)	112.7353	0.435	3	112.7353	0.190	3	114.0226	4.837	7	115.8861	5.320	16	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	3:3:1:	C-3:O-2:H-1:	C-4:N-3:	N-3:N-3:O-1:	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	C(NHH)(NHO)(O)	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	C(NHH)(NHO)(O)	112.9550	0.366	2	112.9550	0.134	2	114.0226	4.837	7	115.8861	5.320	16	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	3:3:1:	C-3:O-2:H-1:	C-4:N-3:	N[5a]-3:N-3:O-1:	N(CN[5a]O)(OC)(H)	O(CC[6a]HH)(NCH)	C(N[5a]C[5a,6a]C[5a])(NHO)(O)	N(CN[5a]O)(OC)(H)	O(CC[6a]HH)(NCH)	C(N[5a]C[5a,6a]C[5a])(NHO)(O)	115.0600	0.000	1	115.0600	0.000	1	116.6620	2.063	3	115.8861	5.320	16	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	3:3:1:	C-3:O-2:H-1:	C-4:N-3:	N[5a]-3:N-3:O-1:	N(CN[5a]O)(OC)(H)	O(CC[6a]HH)(NCH)	C(N[5a]C[5a,6a]N[5a])(NHO)(O)	N(CN[5a]O)(OC)(H)	O(CC[6a]HH)(NCH)	C(N[5a]C[5a,6a]N[5a])(NHO)(O)	117.4630	0.526	2	117.4630	0.277	2	116.6620	2.063	3	115.8861	5.320	16	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	3:3:1:	C-3:O-2:H-1:	C-4:N-3:	N[6]-3:N-3:O-1:	N(CN[6]O)(OC)(H)	O(CC[6a]HH)(NCH)	C(N[6]C[6]2)(NHO)(O)	N(CN[6]O)(OC)(H)	O(CC[6a]HH)(NCH)	C(N[6]C[6]2)(NHO)(O)	117.5720	0.000	1	117.5720	0.000	1	117.5720	0.000	1	115.8861	5.320	16	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	4:3:1:	C-3:O-2:H-1:	C-4:N-3:	C-4:N-3:O-1:	N(CCO)(OC)(H)	O(CCCH)(NCH)	C(CCCH)(NHO)(O)	N(CCO)(OC)(H)	O(CCCH)(NCH)	C(CCCH)(NHO)(O)	118.6315	2.592	2	118.6315	6.716	2	118.5013	1.714	14	118.5013	1.714	14	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	4:3:1:	C-3:O-2:H-1:	C-4:N-3:	C-4:N-3:O-1:	N(CCO)(OC)(H)	O(CCCH)(NCH)	C(CCHH)(NHO)(O)	N(CCO)(OC)(H)	O(CCCH)(NCH)	C(CCHH)(NHO)(O)	117.4840	0.000	1	117.4840	0.000	1	118.5013	1.714	14	118.5013	1.714	14	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	4:3:1:	C-3:O-2:H-1:	C-4:N-3:	C-4:N-3:O-1:	N(CCO)(OC)(H)	O(CCHH)(NCH)	C(CC3)(NHO)(O)	N(CCO)(OC)(H)	O(CCHH)(NCH)	C(CC3)(NHO)(O)	117.0040	0.369	2	117.0040	0.136	2	118.5013	1.714	14	118.5013	1.714	14	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	4:3:1:	C-3:O-2:H-1:	C-4:N-3:	C-4:N-3:O-1:	N(CCO)(OC)(H)	O(CCHH)(NCH)	C(CC[5a]CC)(NHO)(O)	N(CCO)(OC)(H)	O(CCHH)(NCH)	C(CC[5a]CC)(NHO)(O)	119.3005	0.125	2	119.3005	0.016	2	118.5013	1.714	14	118.5013	1.714	14	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	4:3:1:	C-3:O-2:H-1:	C-4:N-3:	C-4:N-3:O-1:	N(CCO)(OC)(H)	O(CCHH)(NCH)	C(CHHN)(NHO)(O)	N(CCO)(OC)(H)	O(CCHH)(NCH)	C(CHHN)(NHO)(O)	118.8653	0.542	3	118.8653	0.293	3	118.5013	1.714	14	118.5013	1.714	14	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	4:3:1:	C-3:O-2:H-1:	C-4:N-3:	C-4:N-3:O-1:	N(CCO)(OC)(H)	O(CC[6a]CH)(NCH)	C(CCCH)(NHO)(O)	N(CCO)(OC)(H)	O(CC[6a]CH)(NCH)	C(CCCH)(NHO)(O)	118.3850	0.000	1	118.3850	0.000	1	118.5013	1.714	14	118.5013	1.714	14	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	4:3:1:	C-3:O-2:H-1:	C-4:N-3:	C-4:N-3:O-1:	N(CCO)(OC)(H)	O(CC[6a]HH)(NCH)	C(CCCN)(NHO)(O)	N(CCO)(OC)(H)	O(CC[6a]HH)(NCH)	C(CCCN)(NHO)(O)	116.7310	0.000	1	116.7310	0.000	1	118.5013	1.714	14	118.5013	1.714	14	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	4:3:1:	C-3:O-2:H-1:	C-4:N-3:	C-4:N-3:O-1:	N(CCO)(OC)(H)	O(CC[6a]HH)(NCH)	C(CCCO)(NHO)(O)	N(CCO)(OC)(H)	O(CC[6a]HH)(NCH)	C(CCCO)(NHO)(O)	119.7470	0.000	1	119.7470	0.000	1	118.5013	1.714	14	118.5013	1.714	14	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:1:	4:3:	4:3:1:	C-3:O-2:H-1:	C-4:N-3:	C-4:N-3:O-1:	N(CCO)(OC)(H)	O(CC[6a]HH)(NCH)	C(CCHN)(NHO)(O)	N(CCO)(OC)(H)	O(CC[6a]HH)(NCH)	C(CCHN)(NHO)(O)	120.2030	0.000	1	120.2030	0.000	1	118.5013	1.714	14	118.5013	1.714	14	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:2:	4:3:	3:3:1:	C-3:O-2:O-2:	C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(OC)2	O(CC[6a]HH)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	N(CC[6a]O)(OC)2	O(CC[6a]HH)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	110.4880	1.471	2	110.4880	2.163	2	111.5600	4.529	3	108.7746	17.839	5	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:2:	4:3:	3:3:1:	C-3:O-2:O-2:	C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(OC)2	O(CH3)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	N(CC[6a]O)(OC)2	O(CH3)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	113.7040	0.000	1	113.7040	0.000	1	111.5600	4.529	3	108.7746	17.839	5	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:2:	4:3:	3:3:1:	C-3:O-2:O-2:	Si-4:N-3:	C-3:N-3:H-1:	N(CCH)(OSi)2	O(SiC3)(NCO)	C(CC[6a]H)(NOO)(H)	N(CCH)(OSi)2	O(SiC3)(NCO)	C(CC[6a]H)(NOO)(H)	104.5965	2.027	2	104.5965	4.110	2	104.5965	4.110	2	108.7746	17.839	5	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:2:	4:3:	4:3:3:	C-3:O-2:O-2:	Si-4:N-3:	C-4:C-3:N-3:	N(CCC)(OSi)2	O(SiC3)(NCO)	C(CCHO)(CHH)(NOO)	N(CCC)(OSi)2	O(SiC3)(NCO)	C(CCHO)(CHH)(NOO)	105.8790	4.237	2	105.8790	17.952	2	105.8790	17.952	2	105.8790	17.952	2	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:2:3:	4:3:	3:4:1:	C[6a]-3:O-2:C-3:	C[6]-4:N-3:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(OC[6])(CCO)	O(C[6]C[6]O[6]H)(NC[6a]C)	C(NC[6a]O)(CH3)(O)	N(C[6a]C[6a]2)(OC[6])(CCO)	O(C[6]C[6]O[6]H)(NC[6a]C)	C(NC[6a]O)(CH3)(O)	115.2360	0.000	1	115.2360	0.000	1	115.2360	0.000	1	115.2360	0.000	1	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:3:2:	3:1:	3:2:1:	C[6a]-3:C-3:O-2:	N-3:H-1:	N-3:N-2:H-1:	N(C[6a]C[6a]2)(CHN)(OH)	O(NC[6a]C)(H)	C(NC[6a]O)(NC[6a])(H)	N(C[6a]C[6a]2)(CHN)(OH)	O(NC[6a]C)(H)	C(NC[6a]O)(NC[6a])(H)	118.6430	0.000	1	118.6430	0.000	1	118.6430	0.000	1	116.7495	7.171	2	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:3:2:	3:1:	3:2:1:	C[6a]-3:C-3:O-2:	N-3:H-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(COO)(OH)	O(NC[6a]C)(H)	C(NC[6a]O)(OC)(O)	N(C[6a]C[6a]2)(COO)(OH)	O(NC[6a]C)(H)	C(NC[6a]O)(OC)(O)	114.8560	0.000	1	114.8560	0.000	1	114.8560	0.000	1	116.7495	7.171	2	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:3:2:	3:1:	3:3:1:	C[6a]-3:C-3:O-2:	N-3:H-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(OH)	O(NC[6a]C)(H)	C(C[6a]C[6a]2)(NC[6a]O)(O)	N(C[6a]C[6a]2)(CC[6a]O)(OH)	O(NC[6a]C)(H)	C(C[6a]C[6a]2)(NC[6a]O)(O)	116.9252	1.887	5	116.9252	3.561	5	116.9252	3.561	5	116.9252	3.561	5	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:3:2:	3:1:	3:4:1:	C[6a]-3:C-3:O-2:	N-3:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCO)(OH)	O(NC[6a]C)(H)	C(NC[6a]O)(CH3)(O)	N(C[6a]C[6a]2)(CCO)(OH)	O(NC[6a]C)(H)	C(NC[6a]O)(CH3)(O)	118.7350	0.000	1	118.7350	0.000	1	118.7350	0.000	1	118.7350	0.000	1	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:O-2:	C-4:N-3:	C-3:N-3:H-1:	N(CC[6a]O)(CCH)(OC)	O(CC[6a]HH)(NCC)	C(CHI)(NCO)(H)	N(CC[6a]O)(CCH)(OC)	O(CC[6a]HH)(NCC)	C(CHI)(NCO)(H)	117.9930	0.000	1	117.9930	0.000	1	117.9930	0.000	1	116.2500	7.113	4	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:O-2:	C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCH)(OC)	O(CC[6a]HH)(NCC)	C(C[6a]C[6a]2)(NCO)(O)	N(CC[6a]O)(CCH)(OC)	O(CC[6a]HH)(NCC)	C(C[6a]C[6a]2)(NCO)(O)	118.6390	0.000	1	118.6390	0.000	1	118.6390	0.000	1	116.2500	7.113	4	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:O-2:	C-4:N-3:	N-3:N-3:O-1:	N(CNO)2(OC)	O(CC[6a]HH)(NCC)	C(NCO)(NHO)(O)	N(CNO)2(OC)	O(CC[6a]HH)(NCC)	C(NCO)(NHO)(O)	114.1840	2.014	2	114.1840	4.056	2	114.1840	4.056	2	116.2500	7.113	4	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:4:2:	4:3:	3:3:1:	C-3:C-4:O-2:	C-4:N-3:	C[6]-3:N-3:H-1:	N(CC[6]H)(CH3)(OC)	O(CH3)(NCC)	C(C[6]C[6]2)(NCO)(H)	N(CC[6]H)(CH3)(OC)	O(CH3)(NCC)	C(C[6]C[6]2)(NCO)(H)	115.1250	0.000	1	115.1250	0.000	1	115.1250	0.000	1	117.1723	2.557	4	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:4:2:	4:3:	3:3:1:	C-3:C-4:O-2:	C-4:N-3:	C[6]-3:N-3:O-1:	N(CC[6]O)(CH3)(OC)	O(CH3)(NCC)	C(C[6]C[5,6]C[6])(NCO)(O)	N(CC[6]O)(CH3)(OC)	O(CH3)(NCC)	C(C[6]C[5,6]C[6])(NCO)(O)	116.9470	0.000	1	116.9470	0.000	1	116.9470	0.000	1	117.1723	2.557	4	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:4:2:	4:3:	3:3:1:	C-3:C-4:O-2:	C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CH3)(OC)	O(CH3)(NCC)	C(C[6a]C[5,6a]C[6a])(NCO)(O)	N(CC[6a]O)(CH3)(OC)	O(CH3)(NCC)	C(C[6a]C[5,6a]C[6a])(NCO)(O)	118.3085	0.920	2	118.3085	0.846	2	118.3085	0.846	2	117.1723	2.557	4	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:4:2:	4:3:	4:3:1:	C-3:C-4:O-2:	C-4:N-3:	C[4]-4:N-3:O-1:	N(CC[4]O)(CH3)(OC)	O(CH3)(NCC)	C(C[4]C[4]2H)(NCO)(O)	N(CC[4]O)(CH3)(OC)	O(CH3)(NCC)	C(C[4]C[4]2H)(NCO)(O)	118.0625	0.411	2	118.0625	0.169	2	118.0625	0.169	2	118.0844	3.113	5	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:4:2:	4:3:	4:3:1:	C-3:C-4:O-2:	C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(OC)	O(CH3)(NCC)	C(C[5]C[5]2O)(NCO)(O)	N(CC[5]O)(CH3)(OC)	O(CH3)(NCC)	C(C[5]C[5]2O)(NCO)(O)	115.2750	0.000	1	115.2750	0.000	1	118.0990	6.141	3	118.0844	3.113	5	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:4:2:	4:3:	4:3:1:	C-3:C-4:O-2:	C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(OC)	O(CH3)(NCC)	C(C[5]C[5]O[5]C)(NCO)(O)	N(CC[5]O)(CH3)(OC)	O(CH3)(NCC)	C(C[5]C[5]O[5]C)(NCO)(O)	119.1110	0.000	1	119.1110	0.000	1	118.0990	6.141	3	118.0844	3.113	5	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	3:4:2:	4:3:	4:3:1:	C-3:C-4:O-2:	C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(OC)	O(CH3)(NCC)	C(C[5]C[5]O[5]H)(NCO)(O)	N(CC[5]O)(CH3)(OC)	O(CH3)(NCC)	C(C[5]C[5]O[5]H)(NCO)(O)	119.9110	0.000	1	119.9110	0.000	1	118.0990	6.141	3	118.0844	3.113	5	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	3:1:	3:2:1:	C-4:C-3:O-2:	N-3:H-1:	N-3:O-2:O-1:	N(CC[5a]CH)(COO)(OH)	O(NCC)(H)	C(NCO)(OC)(O)	N(CC[5a]CH)(COO)(OH)	O(NCC)(H)	C(NCO)(OC)(O)	116.4915	0.446	2	116.4915	0.199	2	116.4915	0.199	2	115.7352	1.031	5	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	3:1:	3:2:1:	C[5]-4:C-3:O-2:	N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2C)(COO)(OH)	O(NC[5]C)(H)	C(NC[5]O)(OC)(O)	N(C[5]C[5]2C)(COO)(OH)	O(NC[5]C)(H)	C(NC[5]O)(OC)(O)	116.3240	0.000	1	116.3240	0.000	1	115.2310	1.009	3	115.7352	1.031	5	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	3:1:	3:2:1:	C[5]-4:C-3:O-2:	N-3:H-1:	N-3:O-2:O-1:	N(C[5]C[5]2H)(COO)(OH)	O(NC[5]C)(H)	C(NC[5]O)(OC)(O)	N(C[5]C[5]2H)(COO)(OH)	O(NC[5]C)(H)	C(NC[5]O)(OC)(O)	114.6845	0.476	2	114.6845	0.226	2	115.2310	1.009	3	115.7352	1.031	5	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	3:1:	3:3:1:	C-4:C-3:O-2:	N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(OH)	O(NCC)(H)	C(C[6a]C[6a]2)(NCO)(O)	N(CC[6a]HH)(CC[6a]O)(OH)	O(NCC)(H)	C(C[6a]C[6a]2)(NCO)(O)	119.3750	0.161	2	119.3750	0.026	2	119.3750	0.026	2	114.4583	15.260	6	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	3:1:	3:3:1:	C-4:C-3:O-2:	N-3:H-1:	N-3:N-3:O-1:	N(CC[5a]CH)(CNO)(OH)	O(NCC)(H)	C(NCO)(NHH)(O)	N(CC[5a]CH)(CNO)(OH)	O(NCC)(H)	C(NCO)(NHH)(O)	113.4350	0.000	1	113.4350	0.000	1	113.4350	0.000	1	114.4583	15.260	6	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	3:1:	3:3:1:	C[5]-4:C-3:O-2:	N-3:H-1:	N-3:N-3:O-1:	N(C[5]C[5]2C)(CNO)(OH)	O(NC[5]C)(H)	C(NC[5]O)(NCC)(O)	N(C[5]C[5]2C)(CNO)(OH)	O(NC[5]C)(H)	C(NC[5]O)(NCC)(O)	110.7030	0.000	1	110.7030	0.000	1	110.7030	0.000	1	114.4583	15.260	6	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	3:1:	3:3:1:	C[6]-4:C-3:O-2:	N-3:H-1:	N-3:N-3:O-1:	N(C[6]C[6]2C)(CNO)(OH)	O(NC[6]C)(H)	C(NC[6a]H)(NC[6]O)(O)	N(C[6]C[6]2C)(CNO)(OH)	O(NC[6]C)(H)	C(NC[6a]H)(NC[6]O)(O)	111.9310	0.007	2	111.9310	0.000	2	111.9310	0.000	2	114.4583	15.260	6	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	3:1:	3:4:1:	C[5]-4:C-3:O-2:	N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2C)(CCO)(OH)	O(NC[5]C)(H)	C(NC[5]O)(CH3)(O)	N(C[5]C[5]2C)(CCO)(OH)	O(NC[5]C)(H)	C(NC[5]O)(CH3)(O)	118.7400	0.000	1	118.7400	0.000	1	118.7400	0.000	1	118.7400	0.000	1	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	3:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(OH)	O(NCC)(H)	C(CC3)(NCO)(O)	N(CCHH)(CCO)(OH)	O(NCC)(H)	C(CC3)(NCO)(O)	123.7155	3.207	2	123.7155	10.283	2	121.3789	4.660	7	121.0796	4.710	8	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	3:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(OH)	O(NCC)(H)	C(CCHN)(NCO)(O)	N(CCHH)(CCO)(OH)	O(NCC)(H)	C(CCHN)(NCO)(O)	119.7200	0.355	2	119.7200	0.126	2	121.3789	4.660	7	121.0796	4.710	8	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	3:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:	C-4:N-3:O-1:	N(CCHH)(CCO)(OH)	O(NCC)(H)	C(CH3)(NCO)(O)	N(CCHH)(CCO)(OH)	O(NCC)(H)	C(CH3)(NCO)(O)	121.2155	0.118	2	121.2155	0.014	2	121.3789	4.660	7	121.0796	4.710	8	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	3:1:	4:3:1:	C-4:C-3:O-2:	N-3:H-1:	C-4:N-3:O-1:	N(CH3)(CCO)(OH)	O(NCC)(H)	C(CC[6]CH)(NCO)(O)	N(CH3)(CCO)(OH)	O(NCC)(H)	C(CC[6]CH)(NCO)(O)	120.3500	0.000	1	120.3500	0.000	1	121.3789	4.660	7	121.0796	4.710	8	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	3:1:	4:3:1:	C[5]-4:C-3:O-2:	N-3:H-1:	C-4:N-3:O-1:	N(C[5]C[5]2H)(CCO)(OH)	O(NC[5]C)(H)	C(CC[6a]HH)(NC[5]O)(O)	N(C[5]C[5]2H)(CCO)(OH)	O(NC[5]C)(H)	C(CC[6a]HH)(NC[5]O)(O)	118.9850	0.000	1	118.9850	0.000	1	118.9850	0.000	1	121.0796	4.710	8	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	4:3:	3:3:1:	C-4:C-3:O-2:	C-4:N-3:	N-3:N-3:O-1:	N(CH3)(CNO)(OC)	O(CH3)(NCC)	C(NCH)(NCO)(O)	N(CH3)(CNO)(OC)	O(CH3)(NCC)	C(NCH)(NCO)(O)	112.8545	1.730	2	112.8545	2.994	2	112.8545	2.994	2	114.7775	6.094	4	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	4:3:	3:3:1:	C[6]-4:C-3:O-2:	C[6]-4:N-3:	C[6a]-3:N-3:O-1:	N(C[6]C[6]2H)(CC[6a]O)(OC[6])	O(C[6]C[6]2C)(NC[6]C)	C(C[6a]C[6a]2)(NC[6]O)(O)	N(C[6]C[6]2H)(CC[6a]O)(OC[6])	O(C[6]C[6]2C)(NC[6]C)	C(C[6a]C[6a]2)(NC[6]O)(O)	116.7005	0.705	2	116.7005	0.497	2	116.7005	0.497	2	114.7775	6.094	4	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	4:3:	3:3:3:	C-4:C-3:O-2:	C-4:N-3:	C-3:C-3:N-3:	N(CH3)(CCC)(OC)	O(CH3)(NCC)	C(CCH)(COO)(NCO)	N(CH3)(CCC)(OC)	O(CH3)(NCC)	C(CCH)(COO)(NCO)	111.2380	0.000	1	111.2380	0.000	1	111.2380	0.000	1	111.2380	0.000	1	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	4:3:	4:3:1:	C-4:C-3:O-2:	C-4:N-3:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CCCO)(NCO)(O)	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CCCO)(NCO)(O)	116.5510	0.000	1	116.5510	0.000	1	118.5991	2.024	8	118.5991	2.024	8	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	4:3:	4:3:1:	C-4:C-3:O-2:	C-4:N-3:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CCHH)(NCO)(O)	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CCHH)(NCO)(O)	119.1484	1.050	5	119.1484	1.103	5	118.5991	2.024	8	118.5991	2.024	8	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	4:3:	4:3:1:	C-4:C-3:O-2:	C-4:N-3:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CCHS)(NCO)(O)	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CCHS)(NCO)(O)	119.6300	0.000	1	119.6300	0.000	1	118.5991	2.024	8	118.5991	2.024	8	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP2_SP2_SP3	N	O	C	4:3:2:	4:3:	4:3:1:	C-4:C-3:O-2:	C-4:N-3:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CC[6]HO)(NCO)(O)	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CC[6]HO)(NCO)(O)	116.8700	0.000	1	116.8700	0.000	1	118.5991	2.024	8	118.5991	2.024	8	117.1750	12.628	132	117.1750	12.628	132
956	893	930	0:SP3_SP2_SP2	N	O	C	3:2:1:	3:3:	3:2:1:	C-3:O-2:H-1:	C-3:N-3:	N-3:O-2:O-1:	N(COO)(OC)(H)	O(CC[6a]O)(NCH)	C(NHO)(OC)(O)	N(COO)(OC)(H)	O(CC[6a]O)(NCH)	C(NHO)(OC)(O)	112.0920	0.000	1	112.0920	0.000	1	112.0920	0.000	1	112.0920	0.000	1	111.7320	3.500	4	111.7320	3.500	4
956	893	930	0:SP3_SP2_SP2	N	O	C	3:2:2:	3:3:	3:3:1:	C-3:O-2:O-2:	C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(OC)2	O(CC[6a]O)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	N(CC[6a]O)(OC)2	O(CC[6a]O)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	109.0050	0.000	1	109.0050	0.000	1	109.0050	0.000	1	109.0050	0.000	1	111.7320	3.500	4	111.7320	3.500	4
956	893	930	0:SP3_SP2_SP2	N	O	C	3:3:2:	3:3:	3:3:1:	C[6a]-3:C-3:O-2:	N-3:C-3:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(OC)	O(NC[6a]C)(CCO)	C(C[6a]C[6a]2)(NC[6a]O)(O)	N(C[6a]C[6a]2)(CC[6a]O)(OC)	O(NC[6a]C)(CCO)	C(C[6a]C[6a]2)(NC[6a]O)(O)	113.1730	0.000	1	113.1730	0.000	1	113.1730	0.000	1	113.1730	0.000	1	111.7320	3.500	4	111.7320	3.500	4
956	893	930	0:SP3_SP2_SP2	N	O	C	4:3:2:	3:3:	2:3:1:	C-4:C-3:O-2:	C-3:N-3:	O-2:N-3:O-1:	N(CB[5,5]HH)(COO)(OC)	O(COO)(NCC)	C(OC[6a])(NCO)(O)	N(CB[5,5]HH)(COO)(OC)	O(COO)(NCC)	C(OC[6a])(NCO)(O)	112.6580	0.000	1	112.6580	0.000	1	112.6580	0.000	1	112.6580	0.000	1	111.7320	3.500	4	111.7320	3.500	4
956	893	930	0:SP3_SP2_SP3	N	O	C	2:3:1:	4:3:	3:2:1:	O-2:C-3:H-1:	C[6]-4:N-3:	N-3:O-2:O-1:	N(OC[6])(COO)(H)	O(C[6]C[6]2H)(NCH)	C(NHO)(OC)(O)	N(OC[6])(COO)(H)	O(C[6]C[6]2H)(NCH)	C(NHO)(OC)(O)	116.7450	0.014	2	116.7450	0.000	2	116.0067	1.636	3	116.0067	1.636	3	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	2:3:1:	4:3:	3:2:1:	O-2:C-3:H-1:	C[6]-4:N-3:	N-3:O-2:O-1:	N(OC[6])(COO)(H)	O(C[6]C[6]2N)(NCH)	C(NHO)(OC)(O)	N(OC[6])(COO)(H)	O(C[6]C[6]2N)(NCH)	C(NHO)(OC)(O)	114.5300	0.000	1	114.5300	0.000	1	116.0067	1.636	3	116.0067	1.636	3	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:1:	C-3:O-2:H-1:	N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(OH)(H)	O(NCH)(H)	C(C[6a]C[6a]2)(NHO)(O)	N(CC[6a]O)(OH)(H)	O(NCH)(H)	C(C[6a]C[6a]2)(NHO)(O)	118.8500	0.626	2	118.8500	0.392	2	118.8500	0.392	2	117.2370	3.913	4	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:1:	C-3:O-2:H-1:	N-3:H-1:	N-3:N-3:O-1:	N(CNO)(OH)(H)	O(NCH)(H)	C(NCH)(NHO)(O)	N(CNO)(OH)(H)	O(NCH)(H)	C(NCH)(NHO)(O)	114.9390	0.000	1	114.9390	0.000	1	115.6240	0.938	2	117.2370	3.913	4	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:2:1:	3:1:	3:3:1:	C-3:O-2:H-1:	N-3:H-1:	N-3:N-3:O-1:	N(CNO)(OH)(H)	O(NCH)(H)	C(NC[6a]H)(NHO)(O)	N(CNO)(OH)(H)	O(NCH)(H)	C(NC[6a]H)(NHO)(O)	116.3090	0.000	1	116.3090	0.000	1	115.6240	0.938	2	117.2370	3.913	4	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:2:1:	4:3:	3:2:1:	C-3:O-2:H-1:	C-4:N-3:	N-3:O-2:O-1:	N(COO)(OC)(H)	O(CCHH)(NCH)	C(NHO)(OC)(O)	N(COO)(OC)(H)	O(CCHH)(NCH)	C(NHO)(OC)(O)	113.7700	0.000	1	113.7700	0.000	1	113.7700	0.000	1	112.1395	1.320	4	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:2:1:	4:3:	3:2:1:	C-3:O-2:H-1:	P-4:N-3:	N-3:O-2:O-1:	N(COO)(OP)(H)	O(PC[6a]2O)(NCH)	C(NHO)(OC)(O)	N(COO)(OP)(H)	O(PC[6a]2O)(NCH)	C(NHO)(OC)(O)	111.5290	0.624	2	111.5290	0.389	2	111.5290	0.389	2	112.1395	1.320	4	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:2:1:	4:3:	3:2:1:	C-3:O-2:H-1:	S-4:N-3:	N-3:O-2:O-1:	N(COO)(OS)(H)	O(SC[6a]OO)(NCH)	C(NHO)(OC)(O)	N(COO)(OS)(H)	O(SC[6a]OO)(NCH)	C(NHO)(OC)(O)	111.7300	0.000	1	111.7300	0.000	1	111.7300	0.000	1	112.1395	1.320	4	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:2:1:	4:3:	3:3:1:	C-3:O-2:H-1:	C-4:N-3:	N-3:N-3:O-1:	N(CNO)(OC)(H)	O(CC[3]HH)(NCH)	C(NHH)(NHO)(O)	N(CNO)(OC)(H)	O(CC[3]HH)(NCH)	C(NHH)(NHO)(O)	115.1660	0.000	1	115.1660	0.000	1	114.4092	0.363	5	114.4092	0.363	5	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:2:1:	4:3:	3:3:1:	C-3:O-2:H-1:	C-4:N-3:	N-3:N-3:O-1:	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	C(NCO)(NHO)(O)	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	C(NCO)(NHO)(O)	113.6730	0.000	1	113.6730	0.000	1	114.4092	0.363	5	114.4092	0.363	5	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:2:1:	4:3:	3:3:1:	C-3:O-2:H-1:	C-4:N-3:	N-3:N-3:O-1:	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	C(NHH)(NHO)(O)	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	C(NHH)(NHO)(O)	114.4023	0.410	3	114.4023	0.168	3	114.4092	0.363	5	114.4092	0.363	5	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:2:2:	4:3:	3:3:1:	C-3:O-2:O-2:	C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(OC)2	O(CCHH)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	N(CC[6a]O)(OC)2	O(CCHH)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	111.7300	0.000	1	111.7300	0.000	1	110.8300	0.662	3	110.8300	0.662	3	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:2:2:	4:3:	3:3:1:	C-3:O-2:O-2:	C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(OC)2	O(CC[6a]HH)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	N(CC[6a]O)(OC)2	O(CC[6a]HH)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	110.6140	0.000	1	110.6140	0.000	1	110.8300	0.662	3	110.8300	0.662	3	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:2:2:	4:3:	3:3:1:	C-3:O-2:O-2:	C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(OC)2	O(CH3)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	N(CC[6a]O)(OC)2	O(CH3)(NCO)	C(C[6a]C[6a]2)(NOO)(O)	110.1460	0.000	1	110.1460	0.000	1	110.8300	0.662	3	110.8300	0.662	3	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:2:3:	4:3:	3:4:1:	C[6a]-3:O-2:C-3:	C[6]-4:N-3:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(OC[6])(CCO)	O(C[6]C[6]O[6]H)(NC[6a]C)	C(NC[6a]O)(CH3)(O)	N(C[6a]C[6a]2)(OC[6])(CCO)	O(C[6]C[6]O[6]H)(NC[6a]C)	C(NC[6a]O)(CH3)(O)	112.6165	1.935	2	112.6165	3.746	2	112.6165	3.746	2	112.6165	3.746	2	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:3:2:	3:1:	3:2:1:	C[6a]-3:C-3:O-2:	N-3:H-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(COO)(OH)	O(NC[6a]C)(H)	C(NC[6a]O)(OC)(O)	N(C[6a]C[6a]2)(COO)(OH)	O(NC[6a]C)(H)	C(NC[6a]O)(OC)(O)	113.7170	0.457	2	113.7170	0.209	2	113.7170	0.209	2	113.7170	0.209	2	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:3:2:	3:4:	3:3:1:	C[6a]-3:C-3:O-2:	N-3:C-4:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CNO)(OC)	O(NC[6a]C)(CH3)	C(NC[6a]O)(NHN)(O)	N(C[6a]C[6a]2)(CNO)(OC)	O(NC[6a]C)(CH3)	C(NC[6a]O)(NHN)(O)	114.1550	0.000	1	114.1550	0.000	1	114.1550	0.000	1	114.1550	0.000	1	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:O-2:	C-4:N-3:	N-3:N-3:O-1:	N(CNO)2(OC)	O(CC[6a]HH)(NCC)	C(NCO)(NHO)(O)	N(CNO)2(OC)	O(CC[6a]HH)(NCC)	C(NCO)(NHO)(O)	114.2195	1.872	2	114.2195	3.503	2	114.2195	3.503	2	113.5257	3.196	3	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:3:2:	4:3:	3:3:1:	C[6a]-3:C-3:O-2:	C[5]-4:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]2)(CC[6a]H)(OC[5])	O(C[5]C[5]N[5]H)(NC[6a]C)	C(C[6a]C[6a]2)(NC[6a]O)(H)	N(C[6a]C[6a]2)(CC[6a]H)(OC[5])	O(C[5]C[5]N[5]H)(NC[6a]C)	C(C[6a]C[6a]2)(NC[6a]O)(H)	112.1380	0.000	1	112.1380	0.000	1	112.1380	0.000	1	113.5257	3.196	3	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:4:2:	4:3:	4:3:1:	C-3:C-4:O-2:	C-4:N-3:	C[3,5]-4:N-3:O-1:	N(CC[3,5]O)(CH3)(OC)	O(CH3)(NCC)	C(C[3,5]C[3,5,6]C[3]N[5])(NCO)(O)	N(CC[3,5]O)(CH3)(OC)	O(CH3)(NCC)	C(C[3,5]C[3,5,6]C[3]N[5])(NCO)(O)	115.5060	0.000	1	115.5060	0.000	1	115.5060	0.000	1	116.5134	0.325	5	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:4:2:	4:3:	4:3:1:	C-3:C-4:O-2:	C-4:N-3:	C[3]-4:N-3:O-1:	N(CC[3]O)(CH3)(OC)	O(CH3)(NCC)	C(C[3]C[3]2C)(NCO)(O)	N(CC[3]O)(CH3)(OC)	O(CH3)(NCC)	C(C[3]C[3]2C)(NCO)(O)	116.8175	0.124	2	116.8175	0.015	2	116.8175	0.015	2	116.5134	0.325	5	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:4:2:	4:3:	4:3:1:	C-3:C-4:O-2:	C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(OC)	O(CH3)(NCC)	C(C[5]C[5,6a]C[6a]C[5])(NCO)(O)	N(CC[5]O)(CH3)(OC)	O(CH3)(NCC)	C(C[5]C[5,6a]C[6a]C[5])(NCO)(O)	116.7680	0.000	1	116.7680	0.000	1	116.7130	0.006	2	116.5134	0.325	5	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	3:4:2:	4:3:	4:3:1:	C-3:C-4:O-2:	C-4:N-3:	C[5]-4:N-3:O-1:	N(CC[5]O)(CH3)(OC)	O(CH3)(NCC)	C(C[5]C[5]2H)(NCO)(O)	N(CC[5]O)(CH3)(OC)	O(CH3)(NCC)	C(C[5]C[5]2H)(NCO)(O)	116.6580	0.000	1	116.6580	0.000	1	116.7130	0.006	2	116.5134	0.325	5	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	3:1:	3:2:1:	C[6]-4:C-3:O-2:	N-3:H-1:	N-3:O-2:O-1:	N(C[6]C[6]2H)(COO)(OH)	O(NC[6]C)(H)	C(NC[6]O)(OC)(O)	N(C[6]C[6]2H)(COO)(OH)	O(NC[6]C)(H)	C(NC[6]O)(OC)(O)	119.1440	0.000	1	119.1440	0.000	1	119.1440	0.000	1	119.1440	0.000	1	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	3:1:	3:3:1:	C-4:C-3:O-2:	N-3:H-1:	N-3:N-3:O-1:	N(CC[5a]CH)(CNO)(OH)	O(NCC)(H)	C(NCO)(NHH)(O)	N(CC[5a]CH)(CNO)(OH)	O(NCC)(H)	C(NCO)(NHH)(O)	114.0060	0.000	1	114.0060	0.000	1	114.0060	0.000	1	113.1563	0.975	3	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	3:1:	3:3:1:	C-4:C-3:O-2:	N-3:H-1:	N-3:N-3:S-1:	N(CH3)(CNS)(OH)	O(NCC)(H)	C(NCO)(NHH)(S)	N(CH3)(CNS)(OH)	O(NCC)(H)	C(NCO)(NHH)(S)	113.3900	0.000	1	113.3900	0.000	1	113.3900	0.000	1	113.1563	0.975	3	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	3:1:	3:3:1:	C[5]-4:C-3:O-2:	N-3:H-1:	N-3:N-3:O-1:	N(C[5]C[5]2C)(CNO)(OH)	O(NC[5]C)(H)	C(NC[5]O)(NCC)(O)	N(C[5]C[5]2C)(CNO)(OH)	O(NC[5]C)(H)	C(NC[5]O)(NCC)(O)	112.0730	0.000	1	112.0730	0.000	1	112.0730	0.000	1	113.1563	0.975	3	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	3:1:	3:4:1:	C[5]-4:C-3:O-2:	N-3:H-1:	N-3:C-4:O-1:	N(C[5]C[5]2C)(CCO)(OH)	O(NC[5]C)(H)	C(NC[5]O)(CH3)(O)	N(C[5]C[5]2C)(CCO)(OH)	O(NC[5]C)(H)	C(NC[5]O)(CH3)(O)	118.9030	0.000	1	118.9030	0.000	1	118.9030	0.000	1	118.9030	0.000	1	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	3:4:	3:3:1:	C[6]-4:C-3:O-2:	N-3:C-4:	C[6a]-3:N-3:O-1:	N(C[6]C[6]2H)(CC[6a]O)(OC)	O(NC[6]C)(CH3)	C(C[6a]C[6a]2)(NC[6]O)(O)	N(C[6]C[6]2H)(CC[6a]O)(OC)	O(NC[6]C)(CH3)	C(C[6a]C[6a]2)(NC[6]O)(O)	111.3030	0.000	1	111.3030	0.000	1	111.6410	0.228	2	111.6410	0.228	2	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	3:4:	3:3:1:	C[6]-4:C-3:O-2:	N-3:C-4:	C[6a]-3:N-3:O-1:	N(C[6]C[6]N[6]H)(CC[6a]O)(OC)	O(NC[6]C)(CH3)	C(C[6a]C[5,6a]C[6a])(NC[6]O)(O)	N(C[6]C[6]N[6]H)(CC[6a]O)(OC)	O(NC[6]C)(CH3)	C(C[6a]C[5,6a]C[6a])(NC[6]O)(O)	111.9790	0.000	1	111.9790	0.000	1	111.6410	0.228	2	111.6410	0.228	2	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	3:2:1:	C-4:C-3:O-2:	C-4:N-3:	N-3:O-2:O-1:	N(CCCH)(COO)(OC)	O(CC[6a]HH)(NCC)	C(NCO)(OC)(O)	N(CCCH)(COO)(OC)	O(CC[6a]HH)(NCC)	C(NCO)(OC)(O)	115.7650	0.000	1	115.7650	0.000	1	115.7650	0.000	1	112.1310	26.412	2	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	3:2:1:	C-4:C-3:O-2:	P-4:N-3:	N-3:O-2:O-1:	N(CH3)(COO)(OP)	O(PC[6a]2O)(NCC)	C(NCO)(OC)(O)	N(CH3)(COO)(OP)	O(PC[6a]2O)(NCC)	C(NCO)(OC)(O)	108.4970	0.000	1	108.4970	0.000	1	108.4970	0.000	1	112.1310	26.412	2	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	3:3:1:	C-4:C-3:O-2:	C-4:N-3:	C-3:N-3:O-1:	N(CC[6a]HH)(CCO)(OC)	O(CC[6a]HH)(NCC)	C(CC[6a]N)(NCO)(O)	N(CC[6a]HH)(CCO)(OC)	O(CC[6a]HH)(NCC)	C(CC[6a]N)(NCO)(O)	114.7400	0.000	1	114.7400	0.000	1	115.0945	0.251	2	114.2190	1.065	5	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	3:3:1:	C-4:C-3:O-2:	C-4:N-3:	C-3:N-3:O-1:	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CC[6a]C)(NCO)(O)	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CC[6a]C)(NCO)(O)	115.4490	0.000	1	115.4490	0.000	1	115.0945	0.251	2	114.2190	1.065	5	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	3:3:1:	C-4:C-3:O-2:	C-4:N-3:	N-3:N-3:O-1:	N(CH3)(CNO)(OC)	O(CH3)(NCC)	C(NC[6a]H)(NCO)(O)	N(CH3)(CNO)(OC)	O(CH3)(NCC)	C(NC[6a]H)(NCO)(O)	114.0120	0.776	2	114.0120	0.603	2	114.0120	0.603	2	114.2190	1.065	5	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	3:3:1:	C[4]-4:C-3:O-2:	C-4:N-3:	C[6a]-3:N-3:O-1:	N(C[4]C[4]N[4]H)(CC[6a]O)(OC)	O(CC[6a]HH)(NC[4]C)	C(C[6a]C[6a]2)(NC[4]O)(O)	N(C[4]C[4]N[4]H)(CC[6a]O)(OC)	O(CC[6a]HH)(NC[4]C)	C(C[6a]C[6a]2)(NC[4]O)(O)	112.8820	0.000	1	112.8820	0.000	1	112.8820	0.000	1	114.2190	1.065	5	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	3:3:2:	C-4:C-3:O-2:	C-4:N-3:	N-3:N-3:N-2:	N(CC[6a]HH)(CNN)(OC)	O(CCHH)(NCC)	C(NCO)(NHH)(NN)	N(CC[6a]HH)(CNN)(OC)	O(CCHH)(NCC)	C(NCO)(NHH)(NN)	114.8940	0.000	1	114.8940	0.000	1	114.8940	0.000	1	114.8940	0.000	1	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	4:3:1:	C-4:C-3:O-2:	C-4:N-3:	C-4:N-3:O-1:	N(CCHH)(CCO)(OC)	O(CC[6a]HH)(NCC)	C(CHHN)(NCO)(O)	N(CCHH)(CCO)(OC)	O(CC[6a]HH)(NCC)	C(CHHN)(NCO)(O)	115.0160	0.000	1	115.0160	0.000	1	116.6247	4.097	11	116.6247	4.097	11	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	4:3:1:	C-4:C-3:O-2:	C-4:N-3:	C-4:N-3:O-1:	N(CC[5a]CO)(CCO)(OC)	O(CH3)(NCC)	C(CC[6]HH)(NCO)(O)	N(CC[5a]CO)(CCO)(OC)	O(CH3)(NCC)	C(CC[6]HH)(NCO)(O)	111.5380	0.000	1	111.5380	0.000	1	116.6247	4.097	11	116.6247	4.097	11	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	4:3:1:	C-4:C-3:O-2:	C-4:N-3:	C-4:N-3:O-1:	N(CC[6a]CH)(CCO)(OC)	O(CH3)(NCC)	C(CCHH)(NCO)(O)	N(CC[6a]CH)(CCO)(OC)	O(CH3)(NCC)	C(CCHH)(NCO)(O)	116.4865	0.412	2	116.4865	0.170	2	116.6247	4.097	11	116.6247	4.097	11	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	4:3:1:	C-4:C-3:O-2:	C-4:N-3:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CCHH)(NCO)(O)	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CCHH)(NCO)(O)	118.6765	0.858	2	118.6765	0.736	2	116.6247	4.097	11	116.6247	4.097	11	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	4:3:1:	C-4:C-3:O-2:	C-4:N-3:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CCHN)(NCO)(O)	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CCHN)(NCO)(O)	117.8020	0.000	1	117.8020	0.000	1	116.6247	4.097	11	116.6247	4.097	11	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	4:3:1:	C-4:C-3:O-2:	C-4:N-3:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CC[5]CH)(NCO)(O)	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CC[5]CH)(NCO)(O)	116.8320	0.923	2	116.8320	0.853	2	116.6247	4.097	11	116.6247	4.097	11	114.7233	6.308	58	114.7233	6.308	58
956	893	930	0:SP3_SP2_SP3	N	O	C	4:3:2:	4:3:	4:3:1:	C-4:C-3:O-2:	C-4:N-3:	C-4:N-3:O-1:	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CC[6]HH)(NCO)(O)	N(CH3)(CCO)(OC)	O(CH3)(NCC)	C(CC[6]HH)(NCO)(O)	117.2630	0.000	2	117.2630	0.000	2	116.6247	4.097	11	116.6247	4.097	11	114.7233	6.308	58	114.7233	6.308	58
956	893	941	0:SP2_SP2_SP3	N	O	N	4:2:2:	4:3:	3:1:	C-4:N-2:O-2:	C-4:N-3:	N-3:O-1:	N(CC3)(NO)(OC)	O(CH3)(NCN)	N(NCO)(O)	N(CC3)(NO)(OC)	O(CH3)(NCN)	N(NCO)(O)	119.7270	0.000	1	119.7270	0.000	1	119.7270	0.000	1	119.7270	0.000	1	119.7270	0.000	1	119.7270	0.000	1
956	893	951	0:SP2_SP-NON_SP2	N	O	H	2:3:1:	3:3:	3:	O-2:C-3:H-1:	C[6a]-3:N-3:	N-3:	N(OC[6a])(CCO)(H)	O(C[6a]C[6a]2)(NCH)	H(NCO)	N(OC[6a])(CCO)(H)	O(C[6a]C[6a]2)(NCH)	H(NCO)	121.7790	0.000	1	121.7790	0.000	1	121.7790	0.000	1	121.7790	0.000	1	115.3728	68.034	6	115.3728	68.034	6
956	893	951	0:SP2_SP-NON_SP2	N	O	H	3:2:1:	3:3:	3:	C-3:O-2:H-1:	C-3:N-3:	N-3:	N(CCO)(OC)(H)	O(CC[3x6]O)(NCH)	H(NCO)	N(CCO)(OC)(H)	O(CC[3x6]O)(NCH)	H(NCO)	121.1340	0.000	1	121.1340	0.000	1	114.2645	94.380	2	111.3135	45.522	4	115.3728	68.034	6	115.3728	68.034	6
956	893	951	0:SP2_SP-NON_SP2	N	O	H	3:2:1:	3:3:	3:	C-3:O-2:H-1:	C-3:N-3:	N-3:	N(COO)(OC)(H)	O(CC[6a]O)(NCH)	H(NCO)	N(COO)(OC)(H)	O(CC[6a]O)(NCH)	H(NCO)	107.3950	0.000	1	107.3950	0.000	1	114.2645	94.380	2	111.3135	45.522	4	115.3728	68.034	6	115.3728	68.034	6
956	893	951	0:SP2_SP-NON_SP2	N	O	H	3:2:1:	3:3:	3:	C[6a]-3:O-2:H-1:	N-3:C-3:	N-3:	N(C[6a]C[6a]N[6a])(OC)(H)	O(NC[6a]H)(CCO)	H(NC[6a]O)	N(C[6a]C[6a]N[6a])(OC)(H)	O(NC[6a]H)(CCO)	H(NC[6a]O)	108.3625	2.712	2	108.3625	7.354	2	108.3625	7.354	2	111.3135	45.522	4	115.3728	68.034	6	115.3728	68.034	6
956	893	951	0:SP2_SP-NON_SP2	N	O	H	4:2:1:	3:3:	3:	C-4:O-2:H-1:	C-3:N-3:	N-3:	N(CC3)(OC)(H)	O(CCN)(NCH)	H(NCO)	N(CC3)(OC)(H)	O(CCN)(NCH)	H(NCO)	125.2040	0.000	1	125.2040	0.000	1	125.2040	0.000	1	125.2040	0.000	1	115.3728	68.034	6	115.3728	68.034	6
956	893	951	0:SP2_SP-NON_SP3	N	O	H	2:3:1:	4:3:	3:	O-2:C-3:H-1:	C[3]-4:N-3:	N-3:	N(OC[3])(CCO)(H)	O(C[3]C[3]2C)(NCH)	H(NCO)	N(OC[3])(CCO)(H)	O(C[3]C[3]2C)(NCH)	H(NCO)	114.2910	0.000	1	114.2910	0.000	1	114.2910	0.000	1	114.2910	0.000	1	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C-3:O-2:H-1:	N-3:H-1:	N-3:	N(CCC)(OH)(H)	O(NCH)(H)	H(NCO)	N(CCC)(OH)(H)	O(NCH)(H)	H(NCO)	118.3130	0.000	1	118.3130	0.000	1	116.5614	11.003	36	116.7379	16.265	41	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C-3:O-2:H-1:	N-3:H-1:	N-3:	N(CCN)(OH)(H)	O(NCH)(H)	H(NCO)	N(CCN)(OH)(H)	O(NCH)(H)	H(NCO)	119.0955	2.157	2	119.0955	4.654	2	116.5614	11.003	36	116.7379	16.265	41	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C-3:O-2:H-1:	N-3:H-1:	N-3:	N(CCO)(OH)(H)	O(NCH)(H)	H(NCO)	N(CCO)(OH)(H)	O(NCH)(H)	H(NCO)	118.6429	2.458	8	118.6429	6.044	8	116.5614	11.003	36	116.7379	16.265	41	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C-3:O-2:H-1:	N-3:H-1:	N-3:	N(CC[5a]H)(OH)(H)	O(NCH)(H)	H(NCO)	N(CC[5a]H)(OH)(H)	O(NCH)(H)	H(NCO)	115.5210	0.000	1	115.5210	0.000	1	116.5614	11.003	36	116.7379	16.265	41	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C-3:O-2:H-1:	N-3:H-1:	N-3:	N(CC[6]O)(OH)(H)	O(NCH)(H)	H(NCO)	N(CC[6]O)(OH)(H)	O(NCH)(H)	H(NCO)	116.9850	3.082	2	116.9850	9.496	2	116.5614	11.003	36	116.7379	16.265	41	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C-3:O-2:H-1:	N-3:H-1:	N-3:	N(CC[6a]H)(OH)(H)	O(NCH)(H)	H(NCO)	N(CC[6a]H)(OH)(H)	O(NCH)(H)	H(NCO)	116.2420	0.000	1	116.2420	0.000	1	116.5614	11.003	36	116.7379	16.265	41	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C-3:O-2:H-1:	N-3:H-1:	N-3:	N(CC[6a]N)(OH)(H)	O(NCH)(H)	H(NCO)	N(CC[6a]N)(OH)(H)	O(NCH)(H)	H(NCO)	116.8440	0.000	1	116.8440	0.000	1	116.5614	11.003	36	116.7379	16.265	41	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C-3:O-2:H-1:	N-3:H-1:	N-3:	N(CC[6a]O)(OH)(H)	O(NCH)(H)	H(NCO)	N(CC[6a]O)(OH)(H)	O(NCH)(H)	H(NCO)	115.5803	3.240	16	115.5803	10.499	16	116.5614	11.003	36	116.7379	16.265	41	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C-3:O-2:H-1:	N-3:H-1:	N-3:	N(CNN)(OH)(H)	O(NCH)(H)	H(NCO)	N(CNN)(OH)(H)	O(NCH)(H)	H(NCO)	122.2550	0.000	1	122.2550	0.000	1	116.5614	11.003	36	116.7379	16.265	41	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C-3:O-2:H-1:	N-3:H-1:	N-3:	N(CNO)(OH)(H)	O(NCH)(H)	H(NCO)	N(CNO)(OH)(H)	O(NCH)(H)	H(NCO)	112.1493	2.526	3	112.1493	6.383	3	116.5614	11.003	36	116.7379	16.265	41	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C[6]-3:O-2:H-1:	N-3:H-1:	N-3:	N(C[6]C[5,6]C[6])(OH)(H)	O(NC[6]H)(H)	H(NC[6]O)	N(C[6]C[5,6]C[6])(OH)(H)	O(NC[6]H)(H)	H(NC[6]O)	123.1025	0.175	2	123.1025	0.031	2	123.1025	0.031	2	116.7379	16.265	41	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C[6a]-3:O-2:H-1:	N-3:H-1:	N-3:	N(C[6a]C[6a]2)(OH)(H)	O(NC[6a]H)(H)	H(NC[6a]O)	N(C[6a]C[6a]2)(OH)(H)	O(NC[6a]H)(H)	H(NC[6a]O)	114.6120	9.213	3	114.6120	84.885	3	114.6120	84.885	3	116.7379	16.265	41	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(CCO)(OC)(H)	O(CCCH)(NCH)	H(NCO)	N(CCO)(OC)(H)	O(CCCH)(NCH)	H(NCO)	116.9353	1.997	3	116.9353	3.987	3	117.8656	19.097	32	117.6158	20.559	33	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(CCO)(OC)(H)	O(CCHH)(NCH)	H(NCO)	N(CCO)(OC)(H)	O(CCHH)(NCH)	H(NCO)	114.7057	2.986	7	114.7057	8.916	7	117.8656	19.097	32	117.6158	20.559	33	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(CCO)(OC)(H)	O(CC[6a]CH)(NCH)	H(NCO)	N(CCO)(OC)(H)	O(CC[6a]CH)(NCH)	H(NCO)	117.3190	0.000	1	117.3190	0.000	1	117.8656	19.097	32	117.6158	20.559	33	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(CCO)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	N(CCO)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	117.3410	3.810	3	117.3410	14.514	3	117.8656	19.097	32	117.6158	20.559	33	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(CC[6]O)(OC)(H)	O(CH3)(NCH)	H(NCO)	N(CC[6]O)(OC)(H)	O(CH3)(NCH)	H(NCO)	120.8680	0.000	1	120.8680	0.000	1	117.8656	19.097	32	117.6158	20.559	33	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(CC[6a]O)(OC)(H)	O(CH3)(NCH)	H(NCO)	N(CC[6a]O)(OC)(H)	O(CH3)(NCH)	H(NCO)	121.2248	0.330	4	121.2248	0.109	4	117.8656	19.097	32	117.6158	20.559	33	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(CNO)(OC)(H)	O(CC[3]HH)(NCH)	H(NCO)	N(CNO)(OC)(H)	O(CC[3]HH)(NCH)	H(NCO)	122.1280	0.000	1	122.1280	0.000	1	117.8656	19.097	32	117.6158	20.559	33	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	114.8015	6.183	6	114.8015	38.229	6	117.8656	19.097	32	117.6158	20.559	33	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(CN[5a]O)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	N(CN[5a]O)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	121.6633	0.756	3	121.6633	0.571	3	117.8656	19.097	32	117.6158	20.559	33	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(CN[6]O)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	N(CN[6]O)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	121.2360	0.000	1	121.2360	0.000	1	117.8656	19.097	32	117.6158	20.559	33	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(COO)(OC)(H)	O(CC3)(NCH)	H(NCO)	N(COO)(OC)(H)	O(CC3)(NCH)	H(NCO)	122.8410	1.573	2	122.8410	2.473	2	117.8656	19.097	32	117.6158	20.559	33	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	P-4:N-3:	N-3:	N(COO)(OP)(H)	O(PC[6a]2O)(NCH)	H(NCO)	N(COO)(OP)(H)	O(PC[6a]2O)(NCH)	H(NCO)	109.6220	0.000	1	109.6220	0.000	1	109.6220	0.000	1	117.6158	20.559	33	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	4:2:1:	3:1:	3:	C[3x6]-4:O-2:H-1:	N-3:H-1:	N-3:	N(C[3x6]C[3x6]C[6,6]2)(OH)(H)	O(NC[3x6]H)(H)	H(NC[3x6]O)	N(C[3x6]C[3x6]C[6,6]2)(OH)(H)	O(NC[3x6]H)(H)	H(NC[3x6]O)	125.9850	0.000	1	125.9850	0.000	1	125.9850	0.000	1	125.9850	0.000	1	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	4:2:1:	4:3:	3:	C-4:O-2:H-1:	C-4:N-3:	N-3:	N(CCCH)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	N(CCCH)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	126.3445	0.094	2	126.3445	0.009	2	126.3445	0.009	2	126.3603	0.005	3	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP2_SP-NON_SP3	N	O	H	4:2:1:	4:3:	3:	C[5,6]-4:O-2:H-1:	C-4:N-3:	N-3:	N(C[5,6]C[5,5]C[5,6]C[6])(OC)(H)	O(CC[6a]HH)(NC[5,6]H)	H(NC[5,6]O)	N(C[5,6]C[5,5]C[5,6]C[6])(OC)(H)	O(CC[6a]HH)(NC[5,6]H)	H(NC[5,6]O)	126.3920	0.000	1	126.3920	0.000	1	126.3920	0.000	1	126.3603	0.005	3	117.5561	21.158	79	117.5561	21.158	79
956	893	951	0:SP3_SP-NON_SP2	N	O	H	3:2:1:	3:3:	3:	C-3:O-2:H-1:	C-3:N-3:	N-3:	N(COO)(OC)(H)	O(CC[6a]O)(NCH)	H(NCO)	N(COO)(OC)(H)	O(CC[6a]O)(NCH)	H(NCO)	107.8210	0.000	1	107.8210	0.000	1	107.8210	0.000	1	107.8210	0.000	1	102.9903	46.672	2	102.9903	46.672	2
956	893	951	0:SP3_SP-NON_SP2	N	O	H	4:2:1:	3:3:	3:	C-4:O-2:H-1:	C-3:N-3:	N-3:	N(CC3)(OC)(H)	O(CCN)(NCH)	H(NCO)	N(CC3)(OC)(H)	O(CCN)(NCH)	H(NCO)	98.1595	0.000	1	98.1595	0.000	1	98.1595	0.000	1	98.1595	0.000	1	102.9903	46.672	2	102.9903	46.672	2
956	893	951	0:SP3_SP-NON_SP3	N	O	H	2:1:1:	3:1:	3:	O-2:H-1:H-1:	N-3:H-1:	N-3:	N(OH)(H)2	O(NHH)(H)	H(NHO)	N(OH)(H)2	O(NHH)(H)	H(NHO)	105.7550	1.018	2	105.7550	1.037	2	105.7550	1.037	2	105.7550	1.037	2	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	2:1:1:	4:3:	3:	O-2:H-1:H-1:	C-4:N-3:	N-3:	N(OC)(H)2	O(CCHH)(NHH)	H(NHO)	N(OC)(H)2	O(CCHH)(NHH)	H(NHO)	101.6785	0.237	2	101.6785	0.056	2	103.2116	28.724	6	103.2116	28.724	6	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	2:1:1:	4:3:	3:	O-2:H-1:H-1:	C-4:N-3:	N-3:	N(OC)(H)2	O(CC[6a]3)(NHH)	H(NHO)	N(OC)(H)2	O(CC[6a]3)(NHH)	H(NHO)	103.9781	6.746	4	103.9781	45.504	4	103.2116	28.724	6	103.2116	28.724	6	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	2:3:1:	4:3:	3:	O-2:C-3:H-1:	C[6]-4:N-3:	N-3:	N(OC[6])(COO)(H)	O(C[6]C[6]2H)(NCH)	H(NCO)	N(OC[6])(COO)(H)	O(C[6]C[6]2H)(NCH)	H(NCO)	112.0255	1.221	2	112.0255	1.491	2	112.4427	1.268	3	112.4427	1.268	3	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	2:3:1:	4:3:	3:	O-2:C-3:H-1:	C[6]-4:N-3:	N-3:	N(OC[6])(COO)(H)	O(C[6]C[6]2N)(NCH)	H(NCO)	N(OC[6])(COO)(H)	O(C[6]C[6]2N)(NCH)	H(NCO)	113.2770	0.000	1	113.2770	0.000	1	112.4427	1.268	3	112.4427	1.268	3	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	2:4:1:	4:3:	3:	O-2:C-4:H-1:	C[5]-4:N-3:	N-3:	N(OC[5])(CCHH)(H)	O(C[5]C[5]O[5]H)(NCH)	H(NCO)	N(OC[5])(CCHH)(H)	O(C[5]C[5]O[5]H)(NCH)	H(NCO)	101.0710	0.000	1	101.0710	0.000	1	101.0710	0.000	1	101.0710	0.000	1	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C-3:O-2:H-1:	N-3:H-1:	N-3:	N(CC[6a]O)(OH)(H)	O(NCH)(H)	H(NCO)	N(CC[6a]O)(OH)(H)	O(NCH)(H)	H(NCO)	112.7775	1.445	2	112.7775	2.087	2	113.4428	4.359	4	109.5071	33.524	7	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C-3:O-2:H-1:	N-3:H-1:	N-3:	N(CNO)(OH)(H)	O(NCH)(H)	H(NCO)	N(CNO)(OH)(H)	O(NCH)(H)	H(NCO)	114.1080	3.036	2	114.1080	9.219	2	113.4428	4.359	4	109.5071	33.524	7	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	3:2:1:	3:1:	3:	C[6a]-3:O-2:H-1:	N-3:H-1:	N-3:	N(C[6a]C[6a]2)(OH)(H)	O(NC[6a]H)(H)	H(NC[6a]O)	N(C[6a]C[6a]2)(OH)(H)	O(NC[6a]H)(H)	H(NC[6a]O)	104.2596	4.664	3	104.2596	21.751	3	104.2596	21.751	3	109.5071	33.524	7	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	3:2:1:	3:4:	3:	C[5]-3:O-2:H-1:	N-3:S-4:	N-3:	N(C[5]N[5]2)(OS)(H)	O(NC[5]H)(SO3)	H(NC[5]O)	N(C[5]N[5]2)(OS)(H)	O(NC[5]H)(SO3)	H(NC[5]O)	110.4350	0.000	2	110.4350	0.000	2	110.4350	0.000	2	107.9860	17.993	3	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	3:2:1:	3:4:	3:	C[6a]-3:O-2:H-1:	N-3:C-4:	N-3:	N(C[6a]C[6a]2)(OC)(H)	O(NC[6a]H)(CCCH)	H(NC[6a]O)	N(C[6a]C[6a]2)(OC)(H)	O(NC[6a]H)(CCCH)	H(NC[6a]O)	103.0880	0.000	1	103.0880	0.000	1	103.0880	0.000	1	107.9860	17.993	3	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(CNO)(OC)(H)	O(CC[3]HH)(NCH)	H(NCO)	N(CNO)(OC)(H)	O(CC[3]HH)(NCH)	H(NCO)	113.4510	0.000	1	113.4510	0.000	1	110.5052	7.600	6	109.6477	8.078	9	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	N(CNO)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	109.2143	2.431	4	109.2143	5.912	4	110.5052	7.600	6	109.6477	8.078	9	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	C-4:N-3:	N-3:	N(COO)(OC)(H)	O(CCHH)(NCH)	H(NCO)	N(COO)(OC)(H)	O(CCHH)(NCH)	H(NCO)	112.7230	0.000	1	112.7230	0.000	1	110.5052	7.600	6	109.6477	8.078	9	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	P-4:N-3:	N-3:	N(COO)(OP)(H)	O(PC[6a]2O)(NCH)	H(NCO)	N(COO)(OP)(H)	O(PC[6a]2O)(NCH)	H(NCO)	109.2145	1.879	2	109.2145	3.530	2	109.2145	3.530	2	109.6477	8.078	9	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	3:2:1:	4:3:	3:	C-3:O-2:H-1:	S-4:N-3:	N-3:	N(COO)(OS)(H)	O(SC[6a]OO)(NCH)	H(NCO)	N(COO)(OS)(H)	O(SC[6a]OO)(NCH)	H(NCO)	105.3690	0.000	1	105.3690	0.000	1	105.3690	0.000	1	109.6477	8.078	9	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	3:1:	3:	C-4:O-2:H-1:	N-3:H-1:	N-3:	N(CC3)(OH)(H)	O(NCH)(H)	H(NCO)	N(CC3)(OH)(H)	O(NCH)(H)	H(NCO)	103.2085	0.855	2	103.2085	0.731	2	110.9550	180.390	3	106.0471	44.537	13	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	3:1:	3:	C-4:O-2:H-1:	N-3:H-1:	N-3:	N(CCCH)(OH)(H)	O(NCH)(H)	H(NCO)	N(CCCH)(OH)(H)	O(NCH)(H)	H(NCO)	126.4480	0.000	1	126.4480	0.000	1	110.9550	180.390	3	106.0471	44.537	13	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	3:1:	3:	C[4]-4:O-2:H-1:	N-3:H-1:	N-3:	N(C[4]C[4]2C)(OH)(H)	O(NC[4]H)(H)	H(NC[4]O)	N(C[4]C[4]2C)(OH)(H)	O(NC[4]H)(H)	H(NC[4]O)	103.9110	0.000	1	103.9110	0.000	1	103.9110	0.000	1	106.0471	44.537	13	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	3:1:	3:	C[5]-4:O-2:H-1:	N-3:H-1:	N-3:	N(C[5]C[5]2C)(OH)(H)	O(NC[5]H)(H)	H(NC[5]O)	N(C[5]C[5]2C)(OH)(H)	O(NC[5]H)(H)	H(NC[5]O)	104.0810	0.000	1	104.0810	0.000	1	104.0810	0.000	1	106.0471	44.537	13	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	3:1:	3:	C[6]-4:O-2:H-1:	N-3:H-1:	N-3:	N(C[6]C[6]2C)(OH)(H)	O(NC[6]H)(H)	H(NC[6]O)	N(C[6]C[6]2C)(OH)(H)	O(NC[6]H)(H)	H(NC[6]O)	103.2150	0.745	6	103.2150	0.555	6	103.2150	0.555	6	106.0471	44.537	13	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	3:1:	3:	P-4:O-2:H-1:	N-3:H-1:	N-3:	N(PC[6a]2O)(OH)(H)	O(NHP)(H)	H(NOP)	N(PC[6a]2O)(OH)(H)	O(NHP)(H)	H(NOP)	105.9330	0.000	1	105.9330	0.000	1	105.9330	0.000	1	106.0471	44.537	13	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	3:1:	3:	S-4:O-2:H-1:	N-3:H-1:	N-3:	N(SC[6a]OO)(OH)(H)	O(NHS)(H)	H(NOS)	N(SC[6a]OO)(OH)(H)	O(NHS)(H)	H(NOS)	112.5320	0.000	1	112.5320	0.000	1	112.5320	0.000	1	106.0471	44.537	13	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	3:4:	3:	C[6]-4:O-2:H-1:	N-3:C-4:	N-3:	N(C[6]C[5,6]C[6]H)(OC)(H)	O(NC[6]H)(CH3)	H(NC[6]O)	N(C[6]C[5,6]C[6]H)(OC)(H)	O(NC[6]H)(CH3)	H(NC[6]O)	101.7460	0.000	1	101.7460	0.000	1	103.1963	2.865	3	103.1963	2.865	3	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	3:4:	3:	C[6]-4:O-2:H-1:	N-3:C-4:	N-3:	N(C[6]C[5a,6]C[6]C)(OC)(H)	O(NC[6]H)(CH3)	H(NC[6]O)	N(C[6]C[5a,6]C[6]C)(OC)(H)	O(NC[6]H)(CH3)	H(NC[6]O)	102.7870	0.000	1	102.7870	0.000	1	103.1963	2.865	3	103.1963	2.865	3	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	3:4:	3:	C[6]-4:O-2:H-1:	N-3:C-4:	N-3:	N(C[6]C[6]2H)(OC)(H)	O(NC[6]H)(CH3)	H(NC[6]O)	N(C[6]C[6]2H)(OC)(H)	O(NC[6]H)(CH3)	H(NC[6]O)	105.0560	0.000	1	105.0560	0.000	1	103.1963	2.865	3	103.1963	2.865	3	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	4:3:	3:	C-4:O-2:H-1:	C-4:N-3:	N-3:	N(CCCH)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	N(CCCH)(OC)(H)	O(CC[6a]HH)(NCH)	H(NCO)	126.3750	0.000	1	126.3750	0.000	1	113.2045	346.924	2	107.4996	76.619	7	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	4:3:	3:	C-4:O-2:H-1:	C-4:N-3:	N-3:	N(CC[5]HH)(OC)(H)	O(CCHH)(NCH)	H(NCO)	N(CC[5]HH)(OC)(H)	O(CCHH)(NCH)	H(NCO)	100.0340	0.000	1	100.0340	0.000	1	113.2045	346.924	2	107.4996	76.619	7	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	4:3:	3:	C[5]-4:O-2:H-1:	C-4:N-3:	N-3:	N(C[5]C[5,5]C[5]C)(OC)(H)	O(CC[6a]HH)(NC[5]H)	H(NC[5]O)	N(C[5]C[5,5]C[5]C)(OC)(H)	O(CC[6a]HH)(NC[5]H)	H(NC[5]O)	102.8005	0.561	2	102.8005	0.314	2	102.8005	0.314	2	107.4996	76.619	7	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	4:2:1:	4:3:	3:	S-4:O-2:H-1:	C-4:N-3:	N-3:	N(SC[6a]OO)(OC)(H)	O(CCHH)(NHS)	H(NOS)	N(SC[6a]OO)(OC)(H)	O(CCHH)(NHS)	H(NOS)	106.8290	0.968	3	106.8290	0.937	3	106.8290	0.937	3	107.4996	76.619	7	107.1679	33.842	55	107.1679	33.842	55
956	893	951	0:SP3_SP-NON_SP3	N	O	H	5:2:1:	3:1:	3:	C[3x3,4,3x5,14x6]-5:O-2:H-1:	N-3:H-1:	N-3:	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OH)(H)	O(NC[3x3,4,3x5,14x6]H)(H)	H(NC[3x3,4,3x5,14x6]O)	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OH)(H)	O(NC[3x3,4,3x5,14x6]H)(H)	H(NC[3x3,4,3x5,14x6]O)	107.0190	0.000	1	107.0190	0.000	1	107.0190	0.000	1	107.0190	0.000	1	107.1679	33.842	55	107.1679	33.842	55
956	893	952	0:SP3_SP3_SP3	N	O	S	4:2:1:	3:1:	3:3:1:1:	S-4:O-2:H-1:	N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(OH)(H)	O(NHS)(H)	S(C[6a]C[6a]2)(NHO)(O)2	N(SC[6a]OO)(OH)(H)	O(NHS)(H)	S(C[6a]C[6a]2)(NHO)(O)2	112.1860	0.000	1	112.1860	0.000	1	112.1860	0.000	1	112.1860	0.000	1	109.0636	4.368	8	109.0636	4.368	8
956	893	952	0:SP3_SP3_SP3	N	O	S	4:2:1:	4:3:	3:3:1:1:	S-4:O-2:H-1:	C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(OC)(H)	O(CCHH)(NHS)	S(C[6a]C[6a]2)(NHO)(O)2	N(SC[6a]OO)(OC)(H)	O(CCHH)(NHS)	S(C[6a]C[6a]2)(NHO)(O)2	109.3940	1.426	3	109.3940	2.032	3	109.3940	2.032	3	109.3940	2.032	3	109.0636	4.368	8	109.0636	4.368	8
956	893	952	0:SP3_SP3_SP3	N	O	S	4:4:2:	4:3:	3:3:1:1:	S-4:C-4:O-2:	C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(OC)	O(CHHO)(NCS)	S(C[6a]C[6a]2)(NCO)(O)2	N(SC[6a]OO)(CCHH)(OC)	O(CHHO)(NCS)	S(C[6a]C[6a]2)(NCO)(O)2	105.4940	0.000	1	105.4940	0.000	1	106.5105	2.067	2	108.0353	4.069	4	109.0636	4.368	8	109.0636	4.368	8
956	893	952	0:SP3_SP3_SP3	N	O	S	4:4:2:	4:3:	3:3:1:1:	S-4:C-4:O-2:	C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]CH)(OC)	O(CH3)(NCS)	S(C[6a]C[6a]2)(NCO)(O)2	N(SC[6a]OO)(CC[6]CH)(OC)	O(CH3)(NCS)	S(C[6a]C[6a]2)(NCO)(O)2	107.5270	0.000	1	107.5270	0.000	1	106.5105	2.067	2	108.0353	4.069	4	109.0636	4.368	8	109.0636	4.368	8
956	893	952	0:SP3_SP3_SP3	N	O	S	4:4:2:	4:3:	3:3:1:1:	S-4:S-4:O-2:	S-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(OS)	O(SC[6a]OO)(NSS)	S(C[6a]C[6a]2)(NOS)(O)2	N(SC[6a]OO)2(OS)	O(SC[6a]OO)(NSS)	S(C[6a]C[6a]2)(NOS)(O)2	109.5600	0.916	2	109.5600	0.840	2	109.5600	0.840	2	108.0353	4.069	4	109.0636	4.368	8	109.0636	4.368	8
956	893	956	0:SP2_SP2_SP3	N	O	N	3:2:1:	3:1:	4:3:3:	N-3:O-2:O-1:	N-3:H-1:	C-4:C-3:N-3:	N(NCC)(OH)(O)	O(NNO)(H)	N(CH3)(CNN)(NOO)	N(NCC)(OH)(O)	O(NNO)(H)	N(CH3)(CNN)(NOO)	118.8810	0.000	1	118.8810	0.000	1	118.8810	0.000	1	118.8810	0.000	1	118.8810	0.000	1	118.8810	0.000	1
956	893	992	0:SP3_SP3_SP3	N	O	P	4:2:1:	3:1:	3:3:3:1:	P-4:O-2:H-1:	N-3:H-1:	C[6a]-3:C[6a]-3:N-3:O-1:	N(PC[6a]2O)(OH)(H)	O(NHP)(H)	P(C[6a]C[6a]2)2(NHO)(O)	N(PC[6a]2O)(OH)(H)	O(NHP)(H)	P(C[6a]C[6a]2)2(NHO)(O)	111.6970	0.000	1	111.6970	0.000	1	111.6970	0.000	1	111.6970	0.000	1	111.6970	0.000	1	111.6970	0.000	1
956	899	899	0:SP2_SP-NON_SP-NON	N	C	C	3:1:1:	3:	3:	C-3:C-1:C-1:	N-3:	N-3:	N(CNN)(C)2	C(NCC)	C(NCC)	N(CNN)(C)2	C(NCC)	C(NCC)	115.2620	0.000	1	115.2620	0.000	1	115.2620	0.000	1	117.7843	33.839	9	117.7843	33.839	9	117.7843	33.839	9
956	899	899	0:SP2_SP-NON_SP-NON	N	C	C	3:1:1:	3:	3:	C[6]-3:C-1:C-1:	N-3:	N-3:	N(C[6]C[6]2)(C)2	C(NC[6]C)	C(NC[6]C)	N(C[6]C[6]2)(C)2	C(NC[6]C)	C(NC[6]C)	115.6523	1.728	4	115.6523	2.985	4	115.6523	2.985	4	117.7843	33.839	9	117.7843	33.839	9	117.7843	33.839	9
956	899	899	0:SP2_SP-NON_SP-NON	N	C	C	3:1:1:	3:	3:	C[6a]-3:C-1:C-1:	N-3:	N-3:	N(C[6a]C[6a]2)(C)2	C(NC[6a]C)	C(NC[6a]C)	N(C[6a]C[6a]2)(C)2	C(NC[6a]C)	C(NC[6a]C)	116.5110	2.368	3	116.5110	5.605	3	116.5110	5.605	3	117.7843	33.839	9	117.7843	33.839	9	117.7843	33.839	9
956	899	899	0:SP2_SP-NON_SP-NON	N	C	C	3:1:1:	3:	3:	N-3:C-1:C-1:	N-3:	N-3:	N(NCC)(C)2	C(NCN)	C(NCN)	N(NCC)(C)2	C(NCN)	C(NCN)	132.6550	0.000	1	132.6550	0.000	1	132.6550	0.000	1	117.7843	33.839	9	117.7843	33.839	9	117.7843	33.839	9
956	899	899	0:SP3_SP-NON_SP-NON	N	C	C	2:1:1:	3:	3:	C-2:C-1:C-1:	N-3:	N-3:	N(CO)(C)2	C(NCC)	C(NCC)	N(CO)(C)2	C(NCC)	C(NCC)	117.9880	2.288	5	117.9880	5.234	5	117.9880	5.234	5	117.9880	5.234	5	117.9880	5.234	5	117.9880	5.234	5
956	899	930	0:SP2_SP-NON_SP2	N	C	C	3:1:1:	3:	3:2:2:	C-3:C-1:C-1:	N-3:	N-3:N-2:N-2:	N(CNN)(C)2	C(NCC)	C(NCC)(NPt)(NC)	N(CNN)(C)2	C(NCC)	C(NCC)(NPt)(NC)	121.5160	4.955	2	121.5160	24.556	2	121.5160	24.556	2	121.5160	24.556	2	112.3600	263.775	3	112.3600	263.775	3
956	899	930	0:SP2_SP-NON_SP2	N	C	C	4:3:1:	3:	4:3:1:	C-4:C-3:C-1:	N-3:	C-4:N-3:O-1:	N(CH3)(CCO)(C)	C(NCC)	C(CH3)(NCC)(O)	N(CH3)(CCO)(C)	C(NCC)	C(CH3)(NCC)(O)	94.0480	0.000	1	94.0480	0.000	1	94.0480	0.000	1	94.0480	0.000	1	112.3600	263.775	3	112.3600	263.775	3
956	899	956	0:SP3_SP-NON_SP3	N	C	N	3:1:1:	3:	3:1:1:	N-3:C-1:C-1:	N-3:	N-3:C-1:C-1:	N(NCC)(C)2	C(NCN)	N(NCC)(C)2	N(NCC)(C)2	C(NCN)	N(NCC)(C)2	112.1420	9.791	2	112.1420	95.856	2	112.1420	95.856	2	112.1420	95.856	2	112.1420	95.856	2	112.1420	95.856	2
956	899	983	0:SP3_SP-NON_SP1	N	C	C	2:1:1:	3:	3:1:	C-2:C-1:C-1:	N-3:	N-3:O-1:	N(CO)(C)2	C(NCC)	C(NCC)(O)	N(CO)(C)2	C(NCC)	C(NCC)(O)	119.2582	3.141	10	119.2582	9.863	10	119.2582	9.863	10	119.2582	9.863	10	119.2582	9.863	10	119.2582	9.863	10
956	901	930	0:SP2_SP1_SP2	N	N	C	3:1:1:	3:	3:3:1:	C-3:H-1:N-1:	N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(H)(N)	N(NCH)	C(C[6a]C[6a]2)(NHN)(O)	N(CC[6a]O)(H)(N)	N(NCH)	C(C[6a]C[6a]2)(NHN)(O)	119.0500	0.000	1	119.0500	0.000	1	119.0500	0.000	1	119.0500	0.000	1	119.0500	0.000	1	119.0500	0.000	1
956	901	951	0:SP2_SP-NON_SP1	N	N	H	3:1:1:	3:	3:	C-3:H-1:N-1:	N-3:	N-3:	N(CC[6a]O)(H)(N)	N(NCH)	H(NCN)	N(CC[6a]O)(H)(N)	N(NCH)	H(NCN)	114.4810	0.000	1	114.4810	0.000	1	114.4810	0.000	1	114.4810	0.000	1	114.4810	0.000	1	114.4810	0.000	1
956	901	951	0:SP3_SP-NON_SP1	N	N	H	1:1:1:	3:	3:	H-1:H-1:N-1:	N-3:	N-3:	N(H)2(N)	N(NHH)	H(NHN)	N(H)2(N)	N(NHH)	H(NHN)	104.2048	14.825	4	104.2048	219.773	4	104.2048	219.773	4	104.2048	219.773	4	104.2048	219.773	4	104.2048	219.773	4
956	902	930	0:SP2_SP2_SP2	N	C[3]	C	3:3:1:	3:3:3:	3:3:1:	C[3]-3:C-3:H-1:	C[3]-3:C[3]-3:N-3:	N-3:N-3:S-1:	N(C[3]C[3]2)(CNS)(H)	C[3](C[3]C[3]N)2(NCH)	C(NC[6a]H)(NC[3]H)(S)	N(C[3]C[3]2)(CNS)(H)	C[3](C[3]C[3]N)2(NCH)	C(NC[6a]H)(NC[3]H)(S)	120.0920	0.000	1	120.0920	0.000	1	120.0920	0.000	1	120.0920	0.000	1	120.0920	0.000	1	120.0920	0.000	1
956	902	951	0:SP2_SP-NON_SP2	N	C[3]	H	3:3:1:	3:3:3:	3:	C[3]-3:C-3:H-1:	C[3]-3:C[3]-3:N-3:	N-3:	N(C[3]C[3]2)(CNS)(H)	C[3](C[3]C[3]N)2(NCH)	H(NC[3]C)	N(C[3]C[3]2)(CNS)(H)	C[3](C[3]C[3]N)2(NCH)	H(NC[3]C)	119.9390	0.000	1	119.9390	0.000	1	119.9390	0.000	1	120.7247	0.722	3	119.3795	2.498	6	119.3795	2.498	6
956	902	951	0:SP2_SP-NON_SP2	N	C[3]	H	3:3:1:	3:3:3:	3:	C[3]-3:C[5]-3:H-1:	C[3]-3:C[3]-3:N-3:	N-3:	N(C[3]C[3]2)(C[5]N[5]2)(H)	C[3](C[3]C[3]N)2(NC[5]H)	H(NC[3]C[5])	N(C[3]C[3]2)(C[5]N[5]2)(H)	C[3](C[3]C[3]N)2(NC[5]H)	H(NC[3]C[5])	121.6260	0.000	1	121.6260	0.000	1	121.6260	0.000	1	120.7247	0.722	3	119.3795	2.498	6	119.3795	2.498	6
956	902	951	0:SP2_SP-NON_SP2	N	C[3]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[3]-3:H-1:	C[3]-3:C[3]-3:N-3:	N-3:	N(C[6a]C[6a,6a]C[6a])(C[3]C[3]2)(H)	C[3](C[3]C[3]N)2(NC[6a]H)	H(NC[6a]C[3])	N(C[6a]C[6a,6a]C[6a])(C[3]C[3]2)(H)	C[3](C[3]C[3]N)2(NC[6a]H)	H(NC[6a]C[3])	120.6090	0.000	1	120.6090	0.000	1	120.6090	0.000	1	120.7247	0.722	3	119.3795	2.498	6	119.3795	2.498	6
956	902	951	0:SP2_SP-NON_SP2	N	C[3]	H	3:4:1:	3:3:3:	3:	C[3]-3:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N-3:	N(C[3]C[3]2)(CCCH)(H)	C[3](C[3]C[3]N)2(NCH)	H(NC[3]C)	N(C[3]C[3]2)(CCCH)(H)	C[3](C[3]C[3]N)2(NCH)	H(NC[3]C)	118.2120	0.000	2	118.2120	0.000	2	118.0343	0.095	3	118.0343	0.095	3	119.3795	2.498	6	119.3795	2.498	6
956	902	951	0:SP2_SP-NON_SP2	N	C[3]	H	3:4:1:	3:3:3:	3:	C[3]-3:C-4:H-1:	C[3]-3:C[3]-3:N-3:	N-3:	N(C[3]C[3]2)(CCHH)(H)	C[3](C[3]C[3]N)2(NCH)	H(NC[3]C)	N(C[3]C[3]2)(CCHH)(H)	C[3](C[3]C[3]N)2(NCH)	H(NC[3]C)	117.6790	0.000	1	117.6790	0.000	1	118.0343	0.095	3	118.0343	0.095	3	119.3795	2.498	6	119.3795	2.498	6
956	909	909	0:SP2_SP2_SP2	N	S	S	4:2:2:	3:3:	3:3:	S-4:S-2:S-2:	C[6a]-3:N-3:	C[6a]-3:N-3:	N(SC[6a]OO)(SC[6a])2	S(C[6a]C[6a]2)(NSS)	S(C[6a]C[6a]2)(NSS)	N(SC[6a]OO)(SC[6a])2	S(C[6a]C[6a]2)(NSS)	S(C[6a]C[6a]2)(NSS)	121.5590	0.000	1	121.5590	0.000	1	121.5590	0.000	1	121.5590	0.000	1	121.5590	0.000	1	121.5590	0.000	1
956	909	930	0:SP2_SP2_SP2	N	S	C	2:3:3:	3:3:	3:2:1:	S-2:C-3:N-3:	C[5]-3:N-3:	N-3:O-2:O-1:	N(SC[5])(COO)(NCH)	S(C[5]N[5]2)(NCN)	C(NNS)(OC)(O)	N(SC[5])(COO)(NCH)	S(C[5]N[5]2)(NCN)	C(NNS)(OC)(O)	123.6120	0.000	1	123.6120	0.000	1	123.6120	0.000	1	123.6120	0.000	1	122.3102	1.356	4	122.3102	1.356	4
956	909	930	0:SP2_SP2_SP2	N	S	C	2:4:3:	3:3:	3:3:1:	S-2:C-4:C-3:	C[6a]-3:N-3:	N-3:N-3:O-1:	N(SC[6a])(CH3)(CNO)	S(C[6a]C[6a]2)(NCC)	C(NAsC)(NCS)(O)	N(SC[6a])(CH3)(CNO)	S(C[6a]C[6a]2)(NCC)	C(NAsC)(NCS)(O)	121.5055	0.992	2	121.5055	0.984	2	121.5055	0.984	2	121.5055	0.984	2	122.3102	1.356	4	122.3102	1.356	4
956	909	930	0:SP2_SP2_SP2	N	S	C	3:2:1:	3:3:	3:3:1:	C-3:S-2:H-1:	C[6a]-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a]2)(NCH)	C(C[6a]C[6a]2)(NHS)(O)	N(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a]2)(NCH)	C(C[6a]C[6a]2)(NHS)(O)	122.6180	0.000	1	122.6180	0.000	1	122.6180	0.000	1	122.6180	0.000	1	122.3102	1.356	4	122.3102	1.356	4
956	909	930	0:SP2_SP2_SP3	N	S	C	3:2:2:	3:2:	4:3:1:	C-3:N-2:S-2:	N-3:S-2:	C-4:N-3:O-1:	N(CCO)(NC)(SS)	S(NCN)(SN)	C(CH3)(NNS)(O)	N(CCO)(NC)(SS)	S(NCN)(SN)	C(CH3)(NNS)(O)	119.5135	0.090	2	119.5135	0.008	2	119.5135	0.008	2	119.5135	0.008	2	122.7438	10.429	6	122.7438	10.429	6
956	909	930	0:SP2_SP2_SP3	N	S	C	3:2:3:	3:3:	3:3:1:	C-3:S-2:N-3:	N[5]-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(SN[5])(NCC)	S(N[5]C[5]2)(NCN)	C(C[6a]C[6a]2)(NNS)(O)	N(CC[6a]O)(SN[5])(NCC)	S(N[5]C[5]2)(NCN)	C(C[6a]C[6a]2)(NNS)(O)	124.0630	0.000	1	124.0630	0.000	1	124.0630	0.000	1	124.0630	0.000	1	122.7438	10.429	6	122.7438	10.429	6
956	909	930	0:SP2_SP2_SP3	N	S	C	3:3:2:	3:2:	3:3:1:	C-3:N-3:S-2:	N-3:O-2:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(NCC)(SO)	S(NCN)(OC)	C(C[6a]C[6a]2)(NNS)(O)	N(CC[6a]O)(NCC)(SO)	S(NCN)(OC)	C(C[6a]C[6a]2)(NNS)(O)	127.1250	0.000	1	127.1250	0.000	1	127.1250	0.000	1	127.1250	0.000	1	122.7438	10.429	6	122.7438	10.429	6
956	909	930	0:SP2_SP2_SP3	N	S	C	3:3:2:	3:3:	3:3:1:	C-3:N-3:S-2:	N-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(NCC)(SN)	S(NCN)2	C(C[6a]C[6a]2)(NNS)(O)	N(CC[6a]O)(NCC)(SN)	S(NCN)2	C(C[6a]C[6a]2)(NNS)(O)	123.1240	3.169	2	123.1240	10.044	2	123.1240	10.044	2	123.1240	10.044	2	122.7438	10.429	6	122.7438	10.429	6
956	909	941	0:SP2_SP2_SP3	N	S	N	3:2:2:	3:2:	3:3:	C-3:N-2:S-2:	N-3:S-2:	C-3:N-3:	N(CCO)(NC)(SS)	S(NCN)(SN)	N(CC[6a]H)(NCS)	N(CCO)(NC)(SS)	S(NCN)(SN)	N(CC[6a]H)(NCS)	124.5165	0.262	2	124.5165	0.069	2	124.5165	0.069	2	124.5165	0.069	2	124.5165	0.069	2	124.5165	0.069	2
956	909	951	0:SP2_SP-NON_SP2	N	S	H	2:4:1:	3:3:	3:	S-2:C-4:H-1:	C[6a]-3:N-3:	N-3:	N(SC[6a])(CC3)(H)	S(C[6a]C[6a]2)(NCH)	H(NCS)	N(SC[6a])(CC3)(H)	S(C[6a]C[6a]2)(NCH)	H(NCS)	109.1500	0.000	1	109.1500	0.000	1	109.1500	0.000	1	109.1500	0.000	1	114.3854	18.975	7	114.3854	18.975	7
956	909	951	0:SP2_SP-NON_SP2	N	S	H	3:2:1:	3:2:	3:	C[6a]-3:S-2:H-1:	N-3:S-2:	N-3:	N(C[6a]C[6a]2)(SS)(H)	S(NC[6a]H)(SC[6a])	H(NC[6a]S)	N(C[6a]C[6a]2)(SS)(H)	S(NC[6a]H)(SC[6a])	H(NC[6a]S)	113.3010	0.000	1	113.3010	0.000	1	113.3010	0.000	1	113.3010	0.000	1	114.3854	18.975	7	114.3854	18.975	7
956	909	951	0:SP2_SP-NON_SP2	N	S	H	3:2:1:	3:3:	3:	C-3:S-2:H-1:	C[6a]-3:N-3:	N-3:	N(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a]2)(NCH)	H(NCS)	N(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a]2)(NCH)	H(NCS)	116.8870	0.000	1	116.8870	0.000	1	116.8870	0.000	1	115.3425	25.131	4	114.3854	18.975	7	114.3854	18.975	7
956	909	951	0:SP2_SP-NON_SP2	N	S	H	3:2:1:	3:3:	3:	C[6a]-3:S-2:H-1:	C[6a]-3:N-3:	N-3:	N(C[6a]C[6a]2)(SC[6a])(H)	S(C[6a]C[6a]2)(NC[6a]H)	H(NC[6a]S)	N(C[6a]C[6a]2)(SC[6a])(H)	S(C[6a]C[6a]2)(NC[6a]H)	H(NC[6a]S)	118.2725	1.006	2	118.2725	1.012	2	114.8277	36.107	3	115.3425	25.131	4	114.3854	18.975	7	114.3854	18.975	7
956	909	951	0:SP2_SP-NON_SP2	N	S	H	3:2:1:	3:3:	3:	C[6a]-3:S-2:H-1:	C[6a]-3:N-3:	N-3:	N(C[6a]C[6a]2)(SC[6a])(H)	S(C[6a]C[6a]S[6a])(NC[6a]H)	H(NC[6a]S)	N(C[6a]C[6a]2)(SC[6a])(H)	S(C[6a]C[6a]S[6a])(NC[6a]H)	H(NC[6a]S)	107.9380	0.000	1	107.9380	0.000	1	114.8277	36.107	3	115.3425	25.131	4	114.3854	18.975	7	114.3854	18.975	7
956	909	951	0:SP2_SP-NON_SP2	N	S	H	4:2:1:	3:3:	3:	C[6]-4:S-2:H-1:	C[6a]-3:N-3:	N-3:	N(C[6]C[6]O[6]H)(SC[6a])(H)	S(C[6a]C[6a]2)(NC[6]H)	H(NC[6]S)	N(C[6]C[6]O[6]H)(SC[6a])(H)	S(C[6a]C[6a]2)(NC[6]H)	H(NC[6]S)	116.8770	0.000	1	116.8770	0.000	1	116.8770	0.000	1	116.8770	0.000	1	114.3854	18.975	7	114.3854	18.975	7
956	909	951	0:SP3_SP-NON_SP2	N	S	H	2:4:1:	3:3:	3:	S-2:C-4:H-1:	C[6a]-3:N-3:	N-3:	N(SC[6a])(CC3)(H)	S(C[6a]C[6a]2)(NCH)	H(NCS)	N(SC[6a])(CC3)(H)	S(C[6a]C[6a]2)(NCH)	H(NCS)	110.2740	0.000	1	110.2740	0.000	1	110.2740	0.000	1	110.2740	0.000	1	110.2740	0.000	1	110.2740	0.000	1
956	909	951	0:SP3_SP-NON_SP3	N	S	H	2:1:1:	4:3:	3:	S-2:H-1:H-1:	C-4:N-3:	N-3:	N(SC)(H)2	S(CC[6a]3)(NHH)	H(NHS)	N(SC)(H)2	S(CC[6a]3)(NHH)	H(NHS)	105.9810	0.718	2	105.9810	0.516	2	105.9810	0.516	2	105.9810	0.516	2	109.3133	33.571	3	109.3133	33.571	3
956	909	951	0:SP3_SP-NON_SP3	N	S	H	4:2:1:	3:3:	3:	S-4:S-2:H-1:	N-3:N-3:	N-3:	N(SC[6a]OO)(SN)(H)	S(NCS)(NHS)	H(NSS)	N(SC[6a]OO)(SN)(H)	S(NCS)(NHS)	H(NSS)	115.9780	0.000	1	115.9780	0.000	1	115.9780	0.000	1	115.9780	0.000	1	109.3133	33.571	3	109.3133	33.571	3
956	909	952	0:SP2_SP2_SP3	N	S	S	4:2:2:	3:3:	3:3:1:1:	S-4:S-2:S-2:	C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(SC[6a])2	S(C[6a]C[6a]2)(NSS)	S(C[6a]C[6a]2)(NSS)(O)2	N(SC[6a]OO)(SC[6a])2	S(C[6a]C[6a]2)(NSS)	S(C[6a]C[6a]2)(NSS)(O)2	118.9630	2.557	2	118.9630	6.538	2	118.9630	6.538	2	118.9630	6.538	2	117.4177	10.433	3	117.4177	10.433	3
956	909	952	0:SP2_SP2_SP3	N	S	S	4:4:2:	3:2:	3:3:1:1:	S-4:C-4:S-2:	N-3:N-2:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]CH)(SN)	S(NCS)(NS)	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)(CC[6]CH)(SN)	S(NCS)(NS)	S(C[6a]C[6a]2)(NCS)(O)2	114.3270	0.000	1	114.3270	0.000	1	114.3270	0.000	1	114.3270	0.000	1	117.4177	10.433	3	117.4177	10.433	3
956	909	952	0:SP2_SP3_SP3	N	S	S	4:4:2:	3:3:	3:3:1:1:	S-4:C-4:S-2:	N-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]CH)(SN)	S(NCS)(NHS)	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)(CC[6]CH)(SN)	S(NCS)(NHS)	S(C[6a]C[6a]2)(NCS)(O)2	114.7460	0.000	1	114.7460	0.000	1	114.7460	0.000	1	114.7460	0.000	1	114.7460	0.000	1	114.7460	0.000	1
956	909	952	0:SP3_SP3_SP3	N	S	S	4:2:1:	3:3:	3:3:1:1:	S-4:S-2:H-1:	N-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(SN)(H)	S(NCS)(NHS)	S(C[6a]C[6a]2)(NHS)(O)2	N(SC[6a]OO)(SN)(H)	S(NCS)(NHS)	S(C[6a]C[6a]2)(NHS)(O)2	121.3980	0.000	1	121.3980	0.000	1	121.3980	0.000	1	121.3980	0.000	1	118.2254	2.963	8	118.2254	2.963	8
956	909	952	0:SP3_SP3_SP3	N	S	S	4:4:2:	3:2:	3:3:1:1:	S-4:S-4:S-2:	N-3:C-2:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(SC)	S(NSS)(CN)	S(C[6a]C[6a]2)(NSS)(O)2	N(SC[6a]OO)2(SC)	S(NSS)(CN)	S(C[6a]C[6a]2)(NSS)(O)2	118.7705	1.974	2	118.7705	3.895	2	118.7705	3.895	2	118.7705	3.895	2	118.2254	2.963	8	118.2254	2.963	8
956	909	952	0:SP3_SP3_SP3	N	S	S	4:4:2:	4:3:	3:3:1:1:	S-4:C-4:S-2:	C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(SC)	S(CCHH)(NCS)	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)(CCHH)(SC)	S(CCHH)(NCS)	S(C[6a]C[6a]2)(NCS)(O)2	116.8930	0.000	1	116.8930	0.000	1	116.8930	0.000	1	117.3728	0.637	5	118.2254	2.963	8	118.2254	2.963	8
956	909	952	0:SP3_SP3_SP3	N	S	S	4:4:2:	4:3:	3:3:1:1:	S-4:S-4:S-2:	C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(SC)	S(CF3)(NSS)	S(C[6a]C[6a]2)(NSS)(O)2	N(SC[6a]OO)2(SC)	S(CF3)(NSS)	S(C[6a]C[6a]2)(NSS)(O)2	117.4928	0.868	4	117.4928	0.754	4	117.4928	0.754	4	117.3728	0.637	5	118.2254	2.963	8	118.2254	2.963	8
956	909	956	0:SP2_SP2_SP2	N	S	N	2:3:3:	3:3:	3:3:1:	S-2:C-3:N-3:	C[5]-3:N-3:	C-3:N-3:H-1:	N(SC[5])(COO)(NCH)	S(C[5]N[5]2)(NCN)	N(COO)(NCS)(H)	N(SC[5])(COO)(NCH)	S(C[5]N[5]2)(NCN)	N(COO)(NCS)(H)	117.3260	0.000	1	117.3260	0.000	1	117.3260	0.000	1	117.3260	0.000	1	117.3260	0.000	1	117.3260	0.000	1
956	909	956	0:SP2_SP2_SP3	N	S	N	3:2:3:	3:3:	3:4:3:	C-3:S-2:N-3:	N[5]-3:N-3:	C-3:C-4:N-3:	N(CC[6a]O)(SN[5])(NCC)	S(N[5]C[5]2)(NCN)	N(CC[6a]O)(CC3)(NCS)	N(CC[6a]O)(SN[5])(NCC)	S(N[5]C[5]2)(NCN)	N(CC[6a]O)(CC3)(NCS)	118.7960	0.000	1	118.7960	0.000	1	118.7960	0.000	1	118.7960	0.000	1	118.5787	0.384	4	118.5787	0.384	4
956	909	956	0:SP2_SP2_SP3	N	S	N	3:3:2:	3:2:	3:4:3:	C-3:N-3:S-2:	N-3:O-2:	C-3:C-4:N-3:	N(CC[6a]O)(NCC)(SO)	S(NCN)(OC)	N(CC[6a]O)(CC3)(NCS)	N(CC[6a]O)(NCC)(SO)	S(NCN)(OC)	N(CC[6a]O)(CC3)(NCS)	117.8280	0.000	1	117.8280	0.000	1	117.8280	0.000	1	117.8280	0.000	1	118.5787	0.384	4	118.5787	0.384	4
956	909	956	0:SP2_SP2_SP3	N	S	N	3:3:2:	3:3:	3:4:3:	C-3:N-3:S-2:	N-3:N-3:	C-3:C-4:N-3:	N(CC[6a]O)(NCC)(SN)	S(NCN)2	N(CC[6a]O)(CC3)(NCS)	N(CC[6a]O)(NCC)(SN)	S(NCN)2	N(CC[6a]O)(CC3)(NCS)	118.8455	0.631	2	118.8455	0.399	2	118.8455	0.399	2	118.8455	0.399	2	118.5787	0.384	4	118.5787	0.384	4
956	909	992	0:SP3_SP3_SP3	N	S	P	4:4:2:	3:2:	3:3:3:1:	P-4:C-4:S-2:	N-3:S-2:	C[6a]-3:N-3:N-3:O-1:	N(PC[6a]NO)(CC3)(SS)	S(NCP)(SS)	P(C[6a]C[6a]2)(NCS)2(O)	N(PC[6a]NO)(CC3)(SS)	S(NCP)(SS)	P(C[6a]C[6a]2)(NCS)2(O)	118.4390	0.085	2	118.4390	0.007	2	118.4390	0.007	2	118.4390	0.007	2	118.4390	0.007	2	118.4390	0.007	2
956	910	930	0:SP2_SP-NON_SP2	N	Cl	C	3:4:3:	3:3:1:1:	3:3:1:	C[6a]-3:Cl-4:C-3:	C[6a]-3:N-3:O-1:O-1:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(ClC[6a]OO)(CCH)	Cl(C[6a]C[6a]2)(NC[6a]C)(O)2	C(NC[6a]Cl)(CCH)(H)	N(C[6a]C[6a]2)(ClC[6a]OO)(CCH)	Cl(C[6a]C[6a]2)(NC[6a]C)(O)2	C(NC[6a]Cl)(CCH)(H)	118.8360	0.000	1	118.8360	0.000	1	118.8360	0.000	1	118.8360	0.000	1	118.8360	0.000	1	118.8360	0.000	1
956	917	930	0:SP2_SP2_SP3	N	P[4]	C	4:3:2:	3:3:3:3:	3:2:1:	P[4]-4:C-3:N-2:	N[4]-3:N[4]-3:N-3:N-3:	N-3:O-2:O-1:	N(P[4]N[4]2N)(COO)(NC)	P[4](N[4]P[4]C)2(NCH)(NCN)	C(NP[4]N)(OC)(O)	N(P[4]N[4]2N)(COO)(NC)	P[4](N[4]P[4]C)2(NCH)(NCN){1|O<2>}	C(NP[4]N)(OC)(O)	119.3370	0.000	1	119.3370	0.000	1	119.3370	0.000	1	119.3370	0.000	1	122.2103	7.395	3	122.2103	7.395	3
956	917	930	0:SP2_SP2_SP3	N	P[4]	C	4:3:3:	3:3:3:2:	3:2:1:	P[4]-4:C-3:N-3:	N[4]-3:N[4]-3:N-3:N-2:	N-3:O-2:O-1:	N(P[4]N[4]2N)(COO)(NCH)	P[4](N[4]P[4]C)2(NCN)(NC)	C(NP[4]N)(OC)(O)	N(P[4]N[4]2N)(COO)(NCH)	P[4](N[4]P[4]C)2(NCN)(NC){1|N<3>}	C(NP[4]N)(OC)(O)	122.5500	0.000	1	122.5500	0.000	1	122.5500	0.000	1	122.5500	0.000	1	122.2103	7.395	3	122.2103	7.395	3
956	917	930	0:SP2_SP2_SP3	N	P[4]	C	4:3:3:	3:3:3:3:	3:2:1:	P[4]-4:C-3:N-3:	N[4]-3:N[4]-3:N-3:N-3:	N-3:O-2:O-1:	N(P[4]N[4]2N)(COO)(NCH)	P[4](N[4]P[4]C)2(NCH)(NCN)	C(NP[4]N)(OC)(O)	N(P[4]N[4]2N)(COO)(NCH)	P[4](N[4]P[4]C)2(NCH)(NCN){1|O<2>}	C(NP[4]N)(OC)(O)	124.7440	0.000	1	124.7440	0.000	1	124.7440	0.000	1	124.7440	0.000	1	122.2103	7.395	3	122.2103	7.395	3
956	917	941	0:SP2_SP2_SP3	N	P[4]	N	4:3:2:	3:3:3:3:	3:3:	P[4]-4:C-3:N-2:	N[4]-3:N[4]-3:N-3:N-3:	N-3:C-3:	N(P[4]N[4]2N)(COO)(NC)	P[4](N[4]P[4]C)2(NCH)(NCN)	N(NP[4]C)(COO)	N(P[4]N[4]2N)(COO)(NC)	P[4](N[4]P[4]C)2(NCH)(NCN){1|O<2>}	N(NP[4]C)(COO)	121.4760	0.000	1	121.4760	0.000	1	121.4760	0.000	1	121.4760	0.000	1	121.4760	0.000	1	121.4760	0.000	1
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:P[4]-4:H-1:	N[4]-3:N[4]-3:N-3:O-1:	N-3:	N(C[6a]C[6a]2)(P[4]N[4]2O)(H)	P[4](N[4]P[4]C)2(NC[6a]H)(O)	H(NC[6a]P[4])	N(C[6a]C[6a]2)(P[4]N[4]2O)(H)	P[4](N[4]P[4]C)2(NC[6a]H)(O){1|N<3>,1|O<1>}	H(NC[6a]P[4])	116.5415	0.713	2	116.5415	0.509	2	116.1967	0.611	3	114.9823	3.608	6	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:P[4]-4:H-1:	N[4]-3:N[4]-3:N-3:O-1:	N-3:	N(C[6a]C[6a]2)(P[4]N[4]2O)(H)	P[4](N[4]Si[4]C)2(NC[6a]H)(O)	H(NC[6a]P[4])	N(C[6a]C[6a]2)(P[4]N[4]2O)(H)	P[4](N[4]Si[4]C)2(NC[6a]H)(O){2|C<4>}	H(NC[6a]P[4])	115.5070	0.000	1	115.5070	0.000	1	116.1967	0.611	3	114.9823	3.608	6	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:P[4]-4:H-1:	N[4]-3:N[4]-3:N-3:S-1:	N-3:	N(C[6a]C[6a]2)(P[4]N[4]2S)(H)	P[4](N[4]P[4]C)2(NC[6a]H)(S)	H(NC[6a]P[4])	N(C[6a]C[6a]2)(P[4]N[4]2S)(H)	P[4](N[4]P[4]C)2(NC[6a]H)(S){1|N<2>,1|S<1>}	H(NC[6a]P[4])	111.7170	0.000	1	113.7680	3.984	3	113.7680	3.984	3	114.9823	3.608	6	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:P[4]-4:H-1:	N[4]-3:N[4]-3:N-3:S-1:	N-3:	N(C[6a]C[6a]2)(P[4]N[4]2S)(H)	P[4](N[4]P[4]C)2(NC[6a]H)(S)	H(NC[6a]P[4])	N(C[6a]C[6a]2)(P[4]N[4]2S)(H)	P[4](N[4]P[4]C)2(NC[6a]H)(S){1|N<3>,1|S<1>}	H(NC[6a]P[4])	114.7935	1.288	2	113.7680	3.984	3	113.7680	3.984	3	114.9823	3.608	6	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	4:3:1:	3:3:3:1:	3:	P[4]-4:C[6a]-3:H-1:	N[4]-3:N[4]-3:N-3:Se-1:	N-3:	N(P[4]N[4]2Se)(C[6a]C[6a]2)(H)	P[4](N[4]P[4]C)2(NC[6a]H)(Se)	H(NC[6a]P[4])	N(P[4]N[4]2Se)(C[6a]C[6a]2)(H)	P[4](N[4]P[4]C)2(NC[6a]H)(Se){1|Se<1>,1|N<3>}	H(NC[6a]P[4])	115.1622	1.611	6	115.1622	2.594	6	115.1622	2.594	6	115.1622	2.594	6	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:2:3:	3:	P[4]-4:C-4:H-1:	N[4]-3:N[4]-3:Se-2:N-3:	N-3:	N(P[4]N[4]2Se)(CC3)(H)	P[4](N[4]P[4]C)2(SeHg)(NCH)	H(NP[4]C)	N(P[4]N[4]2Se)(CC3)(H)	P[4](N[4]P[4]C)2(SeHg)(NCH){1|Se<2>,1|N<2>}	H(NP[4]C)	112.6715	0.149	2	112.6715	0.022	2	112.6715	0.022	2	112.6715	0.022	2	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:3:1:	3:	C[3x6]-4:P[4]-4:H-1:	N[4]-3:N[4]-3:N-3:Se-1:	N-3:	N(C[3x6]C[6,6]3)(P[4]N[4]2Se)(H)	P[4](N[4]P[4]C)2(NC[3x6]H)(Se)	H(NC[3x6]P[4])	N(C[3x6]C[6,6]3)(P[4]N[4]2Se)(H)	P[4](N[4]P[4]C)2(NC[3x6]H)(Se){1|Se<1>,1|N<2>}	H(NC[3x6]P[4])	113.8380	0.000	1	113.8380	0.000	1	113.8380	0.000	1	112.1910	12.903	22	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:3:1:	3:	P[4]-4:C-4:H-1:	N[4]-3:N[4]-3:N-3:S-1:	N-3:	N(P[4]N[4]2S)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(S)	H(NP[4]C)	N(P[4]N[4]2S)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(S){1|O<2>,1|S<1>}	H(NP[4]C)	110.4859	4.912	7	110.4859	24.129	7	110.4859	24.129	7	112.1910	12.903	22	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:3:1:	3:	P[4]-4:C-4:H-1:	N[4]-3:N[4]-3:N-3:Se-1:	N-3:	N(P[4]N[4]2Se)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(Se)	H(NP[4]C)	N(P[4]N[4]2Se)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(Se){1|C<4>,1|N<3>}	H(NP[4]C)	117.4390	6.012	2	112.9259	7.351	14	112.9259	7.351	14	112.1910	12.903	22	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:3:1:	3:	P[4]-4:C-4:H-1:	N[4]-3:N[4]-3:N-3:Se-1:	N-3:	N(P[4]N[4]2Se)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(Se)	H(NP[4]C)	N(P[4]N[4]2Se)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(Se){1|H<1>,1|S<1>}	H(NP[4]C)	110.4575	2.010	2	112.9259	7.351	14	112.9259	7.351	14	112.1910	12.903	22	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:3:1:	3:	P[4]-4:C-4:H-1:	N[4]-3:N[4]-3:N-3:Se-1:	N-3:	N(P[4]N[4]2Se)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(Se)	H(NP[4]C)	N(P[4]N[4]2Se)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(Se){1|Se<1>,1|N<3>}	H(NP[4]C)	112.5169	0.296	10	112.9259	7.351	14	112.9259	7.351	14	112.1910	12.903	22	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:3:3:	3:	P[4]-4:C-4:H-1:	N[4]-3:N[4]-3:N-3:N-3:	N-3:	N(P[4]N[4]2N)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(NCN)	H(NP[4]C)	N(P[4]N[4]2N)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(NCN){1|O<2>}	H(NP[4]C)	114.7890	0.000	1	114.7890	0.000	1	114.7890	0.000	1	114.7890	0.000	1	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:4:3:	3:	P[4]-4:C-4:H-1:	N[4]-3:N[4]-3:C-4:N-3:	N-3:	N(P[4]N[4]2C)(CC3)(H)	P[4](N[4]P[4]C)2(CH3)(NCH)	H(NP[4]C)	N(P[4]N[4]2C)(CC3)(H)	P[4](N[4]P[4]C)2(CH3)(NCH){1|Cu<4>,1|N<3>}	H(NP[4]C)	110.5595	2.973	2	107.6628	17.409	4	107.6628	17.409	4	107.6628	17.409	4	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP2_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:4:3:	3:	P[4]-4:C-4:H-1:	N[4]-3:N[4]-3:C-4:N-3:	N-3:	N(P[4]N[4]2C)(CC3)(H)	P[4](N[4]P[4]C)2(CH3)(NCH)	H(NP[4]C)	N(P[4]N[4]2C)(CC3)(H)	P[4](N[4]P[4]C)2(CH3)(NCH){1|Se<1>,1|N<3>}	H(NP[4]C)	104.7660	3.134	2	107.6628	17.409	4	107.6628	17.409	4	107.6628	17.409	4	112.6793	13.335	41	112.6793	13.335	41
956	917	951	0:SP3_SP-NON_SP3	N	P[4]	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:P[4]-4:H-1:	N[4]-3:N[4]-3:N-3:S-1:	N-3:	N(C[6a]C[6a]2)(P[4]N[4]2S)(H)	P[4](N[4]P[4]C)2(NC[6a]H)(S)	H(NC[6a]P[4])	N(C[6a]C[6a]2)(P[4]N[4]2S)(H)	P[4](N[4]P[4]C)2(NC[6a]H)(S){1|N<3>,1|S<1>}	H(NC[6a]P[4])	112.3585	2.945	2	112.3585	8.674	2	112.3585	8.674	2	112.3585	8.674	2	113.0791	5.284	9	113.0791	5.284	9
956	917	951	0:SP3_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:3:1:	3:	P[4]-4:C-4:H-1:	N[4]-3:N[4]-3:N-3:S-1:	N-3:	N(P[4]N[4]2S)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(S)	H(NP[4]C)	N(P[4]N[4]2S)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(S){1|O<2>,1|S<1>}	H(NP[4]C)	111.8770	0.000	1	111.8770	0.000	1	111.8770	0.000	1	113.5222	7.815	5	113.0791	5.284	9	113.0791	5.284	9
956	917	951	0:SP3_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:3:1:	3:	P[4]-4:C-4:H-1:	N[4]-3:N[4]-3:N-3:Se-1:	N-3:	N(P[4]N[4]2Se)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(Se)	H(NP[4]C)	N(P[4]N[4]2Se)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(Se){1|Se<1>,1|N<3>}	H(NP[4]C)	112.5720	0.180	2	113.9335	9.292	4	113.9335	9.292	4	113.5222	7.815	5	113.0791	5.284	9	113.0791	5.284	9
956	917	951	0:SP3_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:3:1:	3:	P[4]-4:C-4:H-1:	N[4]-3:N[4]-3:N-3:Se-1:	N-3:	N(P[4]N[4]2Se)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(Se)	H(NP[4]C)	N(P[4]N[4]2Se)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(Se){1|Se<1>,1|O<2>}	H(NP[4]C)	115.2950	4.520	2	113.9335	9.292	4	113.9335	9.292	4	113.5222	7.815	5	113.0791	5.284	9	113.0791	5.284	9
956	917	951	0:SP3_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:3:3:	3:	P[4]-4:C-4:H-1:	N[4]-3:N[4]-3:N-3:N-3:	N-3:	N(P[4]N[4]2N)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(NCN)	H(NP[4]C)	N(P[4]N[4]2N)(CC3)(H)	P[4](N[4]P[4]C)2(NCH)(NCN){1|O<2>}	H(NP[4]C)	112.7820	0.000	1	112.7820	0.000	1	112.7820	0.000	1	112.7820	0.000	1	113.0791	5.284	9	113.0791	5.284	9
956	917	951	0:SP3_SP-NON_SP3	N	P[4]	H	4:4:1:	3:3:4:3:	3:	P[4]-4:C-4:H-1:	N[4]-3:N[4]-3:C-4:N-3:	N-3:	N(P[4]N[4]2C)(CC3)(H)	P[4](N[4]P[4]C)2(CCHH)(NCH)	H(NP[4]C)	N(P[4]N[4]2C)(CC3)(H)	P[4](N[4]P[4]C)2(CCHH)(NCH){1|N<2>}	H(NP[4]C)	112.6020	0.000	1	112.6020	0.000	1	112.6020	0.000	1	112.6020	0.000	1	113.0791	5.284	9	113.0791	5.284	9
956	917	956	0:SP2_SP2_SP3	N	P[4]	N	4:3:3:	3:3:3:3:	3:3:1:	P[4]-4:C-3:N-3:	N[4]-3:N[4]-3:N-3:N-3:	N-3:C-3:H-1:	N(P[4]N[4]2N)(COO)(NCH)	P[4](N[4]P[4]C)2(NCH)(NCN)	N(NP[4]C)(COO)(H)	N(P[4]N[4]2N)(COO)(NCH)	P[4](N[4]P[4]C)2(NCH)(NCN){1|O<2>}	N(NP[4]C)(COO)(H)	117.3940	0.000	1	117.3940	0.000	1	117.3940	0.000	1	117.3940	0.000	1	117.3940	0.000	1	117.3940	0.000	1
956	917	956	0:SP2_SP3_SP3	N	P[4]	N	4:3:3:	3:3:3:2:	3:3:1:	P[4]-4:C-3:N-3:	N[4]-3:N[4]-3:N-3:N-2:	N-3:C-3:H-1:	N(P[4]N[4]2N)(COO)(NCH)	P[4](N[4]P[4]C)2(NCN)(NC)	N(NP[4]C)(COO)(H)	N(P[4]N[4]2N)(COO)(NCH)	P[4](N[4]P[4]C)2(NCN)(NC){1|N<3>}	N(NP[4]C)(COO)(H)	118.3780	0.000	1	118.3780	0.000	1	118.3780	0.000	1	118.3780	0.000	1	118.3780	0.000	1	118.3780	0.000	1
956	921	921	0:SP2_SP3_SP3	N	Se	Se	2:2:4:	3:1:	3:1:	Se-2:Se-2:C-4:	N-3:Cl-1:	N-3:Cl-1:	N(SeCl)2(CC3)	Se(NSeC)(Cl)	Se(NSeC)(Cl)	N(SeCl)2(CC3)	Se(NSeC)(Cl)	Se(NSeC)(Cl)	116.6800	0.000	1	116.6800	0.000	1	116.6800	0.000	1	116.6800	0.000	1	116.6386	9.252	5	116.6386	9.252	5
956	921	921	0:SP2_SP3_SP3	N	Se	Se	2:4:2:	3:1:	3:3:	Se-2:C-4:Se-2:	N-3:Cl-1:	N-3:N-3:	N(SeCl)(CC3)(SeN)	Se(NSeC)(Cl)	Se(NSeC)2	N(SeCl)(CC3)(SeN)	Se(NSeC)(Cl)	Se(NSeC)2	114.8150	2.605	2	114.8150	6.786	2	114.8150	6.786	2	114.8150	6.786	2	116.6386	9.252	5	116.6386	9.252	5
956	921	921	0:SP2_SP3_SP3	N	Se	Se	4:2:2:	3:3:	3:3:	C-4:Se-2:Se-2:	N-3:N-3:	N-3:N-3:	N(CC3)(SeN)2	Se(NSeC)2	Se(NSeC)2	N(CC3)(SeN)2	Se(NSeC)2	Se(NSeC)2	115.5200	0.000	1	115.5200	0.000	1	118.4415	17.070	2	118.4415	17.070	2	116.6386	9.252	5	116.6386	9.252	5
956	921	921	0:SP2_SP3_SP3	N	Se	Se	4:2:2:	3:3:	3:3:	C-4:Se-2:Se-2:	N-3:N-3:	N-3:N-3:	N(CH3)(SeN)2	Se(NSeC)2	Se(NSeC)2	N(CH3)(SeN)2	Se(NSeC)2	Se(NSeC)2	121.3630	0.000	1	121.3630	0.000	1	118.4415	17.070	2	118.4415	17.070	2	116.6386	9.252	5	116.6386	9.252	5
956	921	921	0:SP3_SP3_SP3	N	Se	Se	2:4:2:	3:1:	3:3:	Se-2:C-4:Se-2:	N-3:Cl-1:	N-3:N-3:	N(SeCl)(CC3)(SeN)	Se(NSeC)(Cl)	Se(NSeC)2	N(SeCl)(CC3)(SeN)	Se(NSeC)(Cl)	Se(NSeC)2	114.6440	3.570	4	114.6440	12.743	4	114.6440	12.743	4	114.6440	12.743	4	117.1199	19.656	8	117.1199	19.656	8
956	921	921	0:SP3_SP3_SP3	N	Se	Se	4:2:2:	3:3:	3:3:	C-4:Se-2:Se-2:	N-3:N-3:	N-3:N-3:	N(CC3)(SeN)2	Se(NSeC)2	Se(NSeC)2	N(CC3)(SeN)2	Se(NSeC)2	Se(NSeC)2	113.6580	0.000	1	113.6580	0.000	1	119.5957	16.774	4	119.5957	16.774	4	117.1199	19.656	8	117.1199	19.656	8
956	921	921	0:SP3_SP3_SP3	N	Se	Se	4:2:2:	3:3:	3:3:	C-4:Se-2:Se-2:	N-3:N-3:	N-3:N-3:	N(CH3)(SeN)2	Se(NSeC)2	Se(NSeC)2	N(CH3)(SeN)2	Se(NSeC)2	Se(NSeC)2	121.5750	1.287	3	121.5750	1.656	3	119.5957	16.774	4	119.5957	16.774	4	117.1199	19.656	8	117.1199	19.656	8
956	925	951	0:SP3_SP-NON_SPD6	N	Ge	H	6:1:1:	3:3:3:3:3:3:	3:	Ge-6:H-1:H-1:	N-3:N-3:N-3:N-3:N-3:N-3:	N-3:	N(GeN5)(H)2	Ge(NHH)6	H(NGeH)	N(GeN5)(H)2	Ge(NHH)6	H(NGeH)	109.3710	0.007	2	109.3710	0.000	2	109.3710	0.000	2	109.3710	0.000	2	109.3710	0.000	2	109.3710	0.000	2
956	927	951	0:SP2_SP-NON_SP2	N	B[6a]	H	3:4:1:	3:3:3:	3:	B[6a]-3:Si-4:H-1:	N[6a]-3:N[6a]-3:N-3:	N-3:	N(B[6a]N[6a]2)(SiN3)(H)	B[6a](N[6a]B[6a]H)2(NSiH)	H(NB[6a]Si)	N(B[6a]N[6a]2)(SiN3)(H)	B[6a](N[6a]B[6a]H)2(NSiH){3|N<3>}	H(NB[6a]Si)	113.4570	0.956	2	113.4570	0.914	2	113.4570	0.914	2	113.4570	0.914	2	113.4570	0.914	2	113.4570	0.914	2
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	2:3:1:	3:2:1:	C-3:C-3:H-1:	N-2:N-3:S-1:	N-3:O-2:O-1:	N(CNS)(COO)(H)	C(NC[6a])(NCH)(S)	C(NCH)(OC)(O)	N(CNS)(COO)(H)	C(NC[6a])(NCH)(S)	C(NCH)(OC)(O)	127.2030	0.000	1	127.2030	0.000	1	127.2030	0.000	1	124.6910	4.835	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	2:3:1:	3:2:1:	C-3:C-3:H-1:	O-2:N-3:O-1:	N-3:O-2:O-1:	N(COO)2(H)	C(OC[6])(NCH)(O)	C(NCH)(OC)(O)	N(COO)2(H)	C(OC[6])(NCH)(O)	C(NCH)(OC)(O)	123.4350	0.453	2	123.4350	0.205	2	123.4350	0.205	2	124.6910	4.835	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	2:3:1:	4:3:1:	C-3:C-3:H-1:	O-2:N-3:O-1:	C-4:N-3:O-1:	N(CCO)(COO)(H)	C(OC[6])(NCH)(O)	C(CCl3)(NCH)(O)	N(CCO)(COO)(H)	C(OC[6])(NCH)(O)	C(CCl3)(NCH)(O)	121.2620	0.000	1	121.2620	0.000	1	121.2620	0.000	1	121.2620	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	2:3:3:	2:3:3:	C-3:C-3:H-1:	N-2:N-3:N-3:	N-2:N-3:N-3:	N(CNN)2(H)	C(NC[6a])(NCH)(NHH)	C(NC[6a])(NCH)(NHH)	N(CNN)2(H)	C(NC[6a])(NCH)(NHH)	C(NC[6a])(NCH)(NHH)	128.0040	0.000	1	128.0040	0.000	1	128.0040	0.000	1	128.0040	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	2:3:3:	3:3:3:	C-3:C-3:H-1:	N-2:N-3:N-3:	N-3:N-3:N-3:	N(CNN)2(H)	C(NC[6a])(NCH)(NHH)	C(NCH)(NHH)2	N(CNN)2(H)	C(NC[6a])(NCH)(NHH)	C(NCH)(NHH)2	126.8100	0.000	1	126.8100	0.000	1	126.8100	0.000	1	126.8100	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	2:3:3:	4:3:1:	C-3:C-3:H-1:	N-2:N-3:N-3:	C-4:N-3:O-1:	N(CCO)(CNN)(H)	C(NC[6a])(NCC)(NCH)	C(CC3)(NCH)(O)	N(CCO)(CNN)(H)	C(NC[6a])(NCC)(NCH)	C(CC3)(NCH)(O)	121.4620	0.000	1	121.4620	0.000	1	121.4620	0.000	1	121.4620	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:1:1:	3:1:1:	C-3:C-3:H-1:	N-3:H-1:O-1:	N-3:H-1:O-1:	N(CHO)2(H)	C(NCH)(H)(O)	C(NCH)(H)(O)	N(CHO)2(H)	C(NCH)(H)(O)	C(NCH)(H)(O)	123.2960	0.000	1	123.2960	0.000	1	123.2960	0.000	1	123.2960	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:2:1:	3:2:1:	C-3:C-3:H-1:	N-3:N-2:O-1:	N-3:S-2:O-1:	N(CNO)(COS)(H)	C(NCH)(NH)(O)	C(NCH)(SC)(O)	N(CNO)(COS)(H)	C(NCH)(NH)(O)	C(NCH)(SC)(O)	128.4440	0.000	1	128.4440	0.000	1	128.4440	0.000	1	127.5906	2.048	5	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:2:1:	3:2:1:	C-3:C-3:H-1:	N-3:O-2:O-1:	N-3:O-2:S-1:	N(COO)(COS)(H)	C(NCH)(OC)(O)	C(NCH)(OC)(S)	N(COO)(COS)(H)	C(NCH)(OC)(O)	C(NCH)(OC)(S)	128.6440	0.928	2	128.6440	0.861	2	128.6440	0.861	2	127.5906	2.048	5	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:2:1:	3:2:1:	C-3:C-3:H-1:	N-3:O-2:O-1:	N-3:S-2:O-1:	N(COO)(COS)(H)	C(NCH)(OC)(O)	C(NCH)(SS)(O)	N(COO)(COS)(H)	C(NCH)(OC)(O)	C(NCH)(SS)(O)	126.1105	0.046	2	126.1105	0.002	2	126.1105	0.002	2	127.5906	2.048	5	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:2:1:	3:2:2:	C-3:C-3:H-1:	N-3:N-2:O-1:	N-3:N-2:N-2:	N(CNN)(CNO)(H)	C(NCH)(NH)(O)	C(NCH)(NH)2	N(CNN)(CNO)(H)	C(NCH)(NH)(O)	C(NCH)(NH)2	124.8630	0.000	1	124.8630	0.000	1	124.8630	0.000	1	124.8630	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:2:1:	3:3:1:	C-3:C-3:H-1:	N-3:O-2:O-1:	N-3:N-3:S-1:	N(CNS)(COO)(H)	C(NCH)(OC)(O)	C(NCH)2(S)	N(CNS)(COO)(H)	C(NCH)(OC)(O)	C(NCH)2(S)	128.4005	1.307	2	128.4005	1.709	2	128.4005	1.709	2	128.4005	1.709	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:2:1:	3:3:2:	C-3:C-3:H-1:	N-3:O-2:O-1:	N-3:N-3:N-2:	N(CNN)(COO)(H)	C(NCH)(OC)(O)	C(NCH)2(NC)	N(CNN)(COO)(H)	C(NCH)(OC)(O)	C(NCH)2(NC)	126.9693	0.307	3	126.9693	0.094	3	125.4380	2.146	8	125.4380	2.146	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:2:1:	3:3:2:	C-3:C-3:H-1:	N-3:O-2:O-1:	N-3:N-3:N-2:	N(CNN)(COO)(H)	C(NCH)(OC)(O)	C(NCH)2(NCl)	N(CNN)(COO)(H)	C(NCH)(OC)(O)	C(NCH)2(NCl)	124.5192	0.945	5	124.5192	0.894	5	125.4380	2.146	8	125.4380	2.146	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:2:1:	3:3:3:	C-3:C-3:H-1:	N-3:N-2:S-1:	N-3:N-3:N-3:	N(CNN)(CNS)(H)	C(NCH)(NH)(S)	C(NCH)(NHH)2	N(CNN)(CNS)(H)	C(NCH)(NH)(S)	C(NCH)(NHH)2	130.4480	0.000	1	130.4480	0.000	1	130.4480	0.000	1	127.5767	6.618	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:2:1:	3:3:3:	C-3:C-3:H-1:	N-3:O-2:O-1:	N-3:N-3:N-3:	N(CNN)(COO)(H)	C(NCH)(OC)(O)	C(NCH)(NHH)2	N(CNN)(COO)(H)	C(NCH)(OC)(O)	C(NCH)(NHH)2	126.1410	0.932	2	126.1410	0.869	2	126.1410	0.869	2	127.5767	6.618	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:2:2:	3:2:2:	C-3:C-3:O-1:	N-3:C-2:C-2:	N-3:C-2:C-2:	N(CCC)2(O)	C(NCO)(CN)2	C(NCO)(CN)2	N(CCC)2(O)	C(NCO)(CN)2	C(NCO)(CN)2	126.6470	0.000	1	126.6470	0.000	1	126.6470	0.000	1	126.6470	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:2:3:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-2:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]N)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(NC[6a])(NCH)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]N)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(NC[6a])(NCH)	C(C[6a]C[6a]N[6a])(NCH)(O)	122.2510	0.000	1	122.2510	0.000	1	122.2510	0.000	1	128.6936	8.255	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:2:3:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-2:N-3:	N-3:N-3:O-1:	N(CC[6a]N)(CNO)(H)	C(C[6a]C[6a]2)(NC[6a])(NCH)	C(NC[6a]H)(NCH)(O)	N(CC[6a]N)(CNO)(H)	C(C[6a]C[6a]2)(NC[6a])(NCH)	C(NC[6a]H)(NCH)(O)	129.4853	0.108	4	129.4853	0.012	4	129.4853	0.012	4	128.6936	8.255	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:2:3:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-2:N-3:	N-3:N-3:S-1:	N(CC[6a]N)(CNS)(H)	C(C[6a]C[6a]2)(NC[6a])(NCH)	C(NC[6a]H)(NCH)(S)	N(CC[6a]N)(CNS)(H)	C(C[6a]C[6a]2)(NC[6a])(NCH)	C(NC[6a]H)(NCH)(S)	130.3315	0.339	2	130.3315	0.115	2	130.3315	0.115	2	128.6936	8.255	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	2:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-2:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[5])(NCH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[5])(NCH)(S)	128.3060	0.000	1	128.3060	0.000	1	127.2460	0.355	5	127.4975	0.664	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	2:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-2:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a])(NCH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a])(NCH)(S)	126.9810	0.072	4	126.9810	0.005	4	127.2460	0.355	5	127.4975	0.664	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	2:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-2:N-3:Se-1:	N(CC[6a]O)(CSeN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a])(NCH)(Se)	N(CC[6a]O)(CSeN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a])(NCH)(Se)	128.7550	0.000	1	128.7550	0.000	1	128.7550	0.000	1	127.4975	0.664	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:1:1:	C-3:C-3:H-1:	C-3:N-3:H-1:	N-3:H-1:O-1:	N(CCH)(CHO)(H)	C(CC[6a]H)(NCH)(H)	C(NCH)(H)(O)	N(CCH)(CHO)(H)	C(CC[6a]H)(NCH)(H)	C(NCH)(H)(O)	124.0730	0.000	1	124.0730	0.000	1	124.0730	0.000	1	123.2835	1.247	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:1:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:H-1:O-1:	N(CC[6a]O)(CHO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(H)(O)	N(CC[6a]O)(CHO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(H)(O)	122.4940	0.000	1	122.4940	0.000	1	122.4940	0.000	1	123.2835	1.247	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	C-3:N-3:H-1:	N-3:N-2:O-1:	N(CCH)(CNO)(H)	C(CCH)(NCH)(H)	C(NCH)(NC)(O)	N(CCH)(CNO)(H)	C(CCH)(NCH)(H)	C(NCH)(NC)(O)	128.8140	0.000	1	128.8140	0.000	1	128.8140	0.000	1	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCH)(COO)(H)	C(CCC)(NCH)(H)	C(NCH)(OC)(O)	N(CCH)(COO)(H)	C(CCC)(NCH)(H)	C(NCH)(OC)(O)	122.5713	0.351	3	122.5713	0.123	3	122.5713	0.123	3	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	C-3:N-3:O-1:	N-3:O-2:O-1:	N(CCO)(COO)(H)	C(CC[6a]O)(NCH)(O)	C(NCH)(OC)(O)	N(CCO)(COO)(H)	C(CC[6a]O)(NCH)(O)	C(NCH)(OC)(O)	124.9810	0.000	1	124.9810	0.000	1	126.9313	5.587	3	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	C-3:N-3:O-1:	N-3:O-2:O-1:	N(CCO)(COO)(H)	C(CN[6]S)(NCH)(O)	C(NCH)(OC)(O)	N(CCO)(COO)(H)	C(CN[6]S)(NCH)(O)	C(NCH)(OC)(O)	126.2530	0.000	1	126.2530	0.000	1	126.9313	5.587	3	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	C-3:N-3:O-1:	N-3:O-2:O-1:	N(CCO)(COO)(H)	C(COO)(NCH)(O)	C(NCH)(OC)(O)	N(CCO)(COO)(H)	C(COO)(NCH)(O)	C(NCH)(OC)(O)	129.5600	0.000	1	129.5600	0.000	1	126.9313	5.587	3	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	C[6]-3:N-3:O-1:	N-3:O-2:O-1:	N(CC[6]O)(COO)(H)	C(C[6]C[6]2)(NCH)(O)	C(NCH)(OC)(O)	N(CC[6]O)(COO)(H)	C(C[6]C[6]2)(NCH)(O)	C(NCH)(OC)(O)	126.5370	0.000	1	126.5370	0.000	1	126.5370	0.000	1	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-2:H-1:	N(CC[6a]O)(CHN)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(NCH)(NO)(H)	N(CC[6a]O)(CHN)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(NCH)(NO)(H)	122.4854	1.339	12	122.4854	1.793	12	122.4854	1.793	12	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-2:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(NH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(NH)(S)	127.9180	0.000	1	127.9180	0.000	1	127.9180	0.000	1	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:O-2:S-1:	N(CC[6a]O)(COS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(OC)(S)	N(CC[6a]O)(COS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(OC)(S)	127.9813	1.160	8	127.9813	1.345	8	127.9813	1.345	8	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:S-2:O-1:	N(CC[6a]O)(COS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(SC)(O)	N(CC[6a]O)(COS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(SC)(O)	128.6930	0.000	1	128.6930	0.000	1	128.6930	0.000	1	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:S-2:S-1:	N(CC[6a]O)(CSS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(SC)(S)	N(CC[6a]O)(CSS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(SC)(S)	127.8850	0.936	2	127.8850	0.876	2	127.8850	0.876	2	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	N-3:N-2:N-1:	N(CNN)(CNS)(H)	C(NNiH)(NCH)(S)	C(NCH)(NNi)(N)	N(CNN)(CNS)(H)	C(NNiH)(NCH)(S)	C(NCH)(NNi)(N)	126.4730	0.000	1	126.4730	0.000	1	126.4730	0.000	1	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	N-3:O-2:O-1:	N(CNS)(COO)(H)	C(NCC)(NCH)(S)	C(NCH)(OC)(O)	N(CNS)(COO)(H)	C(NCC)(NCH)(S)	C(NCH)(OC)(O)	128.4200	0.000	1	128.4200	0.000	1	127.4123	0.362	44	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	N-3:O-2:O-1:	N(CNS)(COO)(H)	C(NCH)(NHH)(S)	C(NCH)(OC)(O)	N(CNS)(COO)(H)	C(NCH)(NHH)(S)	C(NCH)(OC)(O)	127.4260	0.127	2	127.4260	0.016	2	127.4123	0.362	44	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	N-3:O-2:O-1:	N(CNS)(COO)(H)	C(NCH)(NHN)(S)	C(NCH)(OC)(O)	N(CNS)(COO)(H)	C(NCH)(NHN)(S)	C(NCH)(OC)(O)	127.1610	0.000	1	127.1610	0.000	1	127.4123	0.362	44	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	N-3:O-2:O-1:	N(CNS)(COO)(H)	C(NC[5a]H)(NCH)(S)	C(NCH)(OC)(O)	N(CNS)(COO)(H)	C(NC[5a]H)(NCH)(S)	C(NCH)(OC)(O)	127.1750	0.724	3	127.1750	0.524	3	127.4123	0.362	44	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	N-3:O-2:O-1:	N(CNS)(COO)(H)	C(NC[6a]H)(NCH)(S)	C(NCH)(OC)(O)	N(CNS)(COO)(H)	C(NC[6a]H)(NCH)(S)	C(NCH)(OC)(O)	127.4103	0.607	37	127.4103	0.369	37	127.4123	0.362	44	126.5263	4.834	77	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:2:	C-3:C-3:H-1:	C-3:N-3:H-1:	N-3:N-2:O-2:	N(CCH)(CNO)(H)	C(CCC)(NCH)(H)	C(NCH)(NC)(OC)	N(CCH)(CNO)(H)	C(CCC)(NCH)(H)	C(NCH)(NC)(OC)	117.4090	0.000	1	117.4090	0.000	1	117.4090	0.000	1	125.5323	34.974	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:2:	C-3:C-3:H-1:	C-3:N-3:H-1:	N-3:N-2:S-2:	N(CCH)(CNS)(H)	C(CCC)(NCH)(H)	C(NCH)(NN)(SC)	N(CCH)(CNS)(H)	C(CCC)(NCH)(H)	C(NCH)(NN)(SC)	123.0190	0.000	1	123.0190	0.000	1	123.0190	0.000	1	125.5323	34.974	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-2:N-2:	N(CC[6a]O)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(NC)2	N(CC[6a]O)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(NC)2	132.1525	1.662	2	132.1525	2.764	2	132.1525	2.764	2	125.5323	34.974	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:S-2:N-2:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(SCu)(NC)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(SCu)(NC)	120.5670	0.000	1	120.5670	0.000	1	124.6643	22.432	3	125.5323	34.974	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:2:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:S-2:N-2:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(SNi)(NN)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(SNi)(NN)	126.7130	4.436	2	126.7130	19.682	2	124.6643	22.432	3	125.5323	34.974	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C-3:N-3:H-1:	C-3:N-3:O-1:	N(CCH)(CCO)(H)	C(CC[6a]H)(NCH)(H)	C(CCC)(NCH)(O)	N(CCH)(CCO)(H)	C(CC[6a]H)(NCH)(H)	C(CCC)(NCH)(O)	124.1810	0.000	1	124.1810	0.000	1	124.1810	0.000	1	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCH)(CNO)(H)	C(CHN)(NCH)(H)	C(NCH)2(O)	N(CCH)(CNO)(H)	C(CHN)(NCH)(H)	C(NCH)2(O)	126.4070	0.000	1	126.4070	0.000	1	126.4070	0.000	1	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C-3:N-3:O-1:	C-3:N-3:S-1:	N(CCO)(CCS)(H)	C(CCH)(NCH)(O)	C(CCN)(NCH)(S)	N(CCO)(CCS)(H)	C(CCH)(NCH)(O)	C(CCN)(NCH)(S)	130.0350	0.000	1	130.0350	0.000	1	130.0350	0.000	1	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C-3:N-3:O-1:	N-3:N-3:O-1:	N(CCO)(CNO)(H)	C(CCH)(NCH)(O)	C(NCH)(NHH)(O)	N(CCO)(CNO)(H)	C(CCH)(NCH)(O)	C(NCH)(NHH)(O)	128.4325	1.341	4	128.4325	1.798	4	128.1476	1.754	5	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C-3:N-3:O-1:	N-3:N-3:O-1:	N(CCO)(CNO)(H)	C(COO)(NCH)(O)	C(NCH)(NHH)(O)	N(CCO)(CNO)(H)	C(COO)(NCH)(O)	C(NCH)(NHH)(O)	127.0080	0.000	1	127.0080	0.000	1	128.1476	1.754	5	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C-3:N-3:O-1:	N-3:N-3:S-1:	N(CCO)(CNS)(H)	C(CCH)(NCH)(O)	C(NCH)(NHH)(S)	N(CCO)(CNS)(H)	C(CCH)(NCH)(O)	C(NCH)(NHH)(S)	128.0390	0.000	1	128.0390	0.000	1	127.8790	0.210	6	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C-3:N-3:O-1:	N-3:N-3:S-1:	N(CCO)(CNS)(H)	C(CCH)(NCH)(O)	C(NCH)2(S)	N(CCO)(CNS)(H)	C(CCH)(NCH)(O)	C(NCH)2(S)	127.8470	0.505	5	127.8470	0.255	5	127.8790	0.210	6	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5]-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC[5]H)(H)	C(C[5]C[5,6a]C[5])(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CC[5]H)(H)	C(C[5]C[5,6a]C[5])(NCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	124.0940	0.000	1	124.0940	0.000	1	124.0940	0.000	1	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[5]O)(CNS)(H)	C(C[5]C[5]O[5])(NCH)(O)	C(NC[6a]C)(NCH)(S)	N(CC[5]O)(CNS)(H)	C(C[5]C[5]O[5])(NCH)(O)	C(NC[6a]C)(NCH)(S)	129.3470	0.000	1	129.3470	0.000	1	129.3470	0.000	1	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:O-1:	N(CC[5a]O)(CNO)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NCH)2(O)	N(CC[5a]O)(CNO)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NCH)2(O)	128.3605	0.159	2	128.3605	0.025	2	128.3605	0.025	2	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]2)(NCH)(O)	C(NC[6a]H)(NCH)(S)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]2)(NCH)(O)	C(NC[6a]H)(NCH)(S)	129.7188	0.690	4	129.7188	0.476	4	128.0249	3.029	27	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NCH)(NHN)(S)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NCH)(NHN)(S)	128.3940	0.000	1	128.3940	0.000	1	128.0249	3.029	27	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NCH)2(S)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NCH)2(S)	128.4760	0.071	2	128.4760	0.005	2	128.0249	3.029	27	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NC[6]H)(NCH)(S)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NC[6]H)(NCH)(S)	127.6070	0.000	1	127.6070	0.000	1	128.0249	3.029	27	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NC[6a]C)(NCH)(S)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NC[6a]C)(NCH)(S)	122.7175	0.719	2	122.7175	0.517	2	128.0249	3.029	27	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NC[6a]H)(NCH)(S)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NC[6a]H)(NCH)(S)	128.4777	0.413	9	128.4777	0.171	9	128.0249	3.029	27	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NCH)2(S)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NCH)2(S)	127.8763	0.149	3	127.8763	0.022	3	128.0249	3.029	27	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NC[5a]H)(NCH)(S)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NC[5a]H)(NCH)(S)	126.8940	0.332	2	126.8940	0.110	2	128.0249	3.029	27	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NC[6a]H)(NCH)(S)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NC[6a]H)(NCH)(S)	128.5647	0.841	3	128.5647	0.708	3	128.0249	3.029	27	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N[6]-3:N-3:S-1:	N(CC[5a]O)(CN[6]S)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(N[6]C[6]2)(NCH)(S)	N(CC[5a]O)(CN[6]S)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(N[6]C[6]2)(NCH)(S)	123.2240	0.000	1	123.2240	0.000	1	123.2240	0.000	1	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:N-3:H-1:	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CCC)(NCH)(H)	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CCC)(NCH)(H)	123.2280	0.000	1	123.2280	0.000	1	122.8025	0.599	8	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:N-3:H-1:	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CCH)(NCH)(H)	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CCH)(NCH)(H)	124.2720	0.000	1	124.2720	0.000	1	122.8025	0.599	8	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:N-3:H-1:	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[5a]C)(NCH)(H)	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[5a]C)(NCH)(H)	122.2700	0.000	1	122.2700	0.000	1	122.8025	0.599	8	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:N-3:H-1:	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[5a]H)(NCH)(H)	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[5a]H)(NCH)(H)	121.5680	0.000	1	121.5680	0.000	1	122.8025	0.599	8	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:N-3:H-1:	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]P)(NCH)(H)	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]P)(NCH)(H)	122.8325	0.105	2	122.8325	0.011	2	122.8025	0.599	8	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:N-3:H-1:	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CClC)(NCH)(H)	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CClC)(NCH)(H)	122.6220	0.000	1	122.6220	0.000	1	122.8025	0.599	8	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:N-3:H-1:	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(CCO)(NCH)(H)	N(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(CCO)(NCH)(H)	122.7950	0.000	1	122.7950	0.000	1	122.8025	0.599	8	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:N-3:O-1:	N(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]O)(NCH)(O)	N(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]O)(NCH)(O)	121.7320	0.000	1	121.7320	0.000	1	121.7320	0.000	1	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:N-3:S-1:	N(CC[6a]O)(CCS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CCN)(NCH)(S)	N(CC[6a]O)(CCS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CCN)(NCH)(S)	129.2840	0.000	1	129.2840	0.000	1	129.2840	0.000	1	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)2(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)2(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(C[6a]C[6a]2)(NCH)(O)	126.9990	0.000	1	126.9990	0.000	1	127.7374	1.161	10	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)2(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(C[6a]C[6a]N[6a])(NCH)(O)	N(CC[6a]O)2(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(C[6a]C[6a]N[6a])(NCH)(O)	127.8194	1.109	9	127.8194	1.230	9	127.7374	1.161	10	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCC)(NCH)(O)	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCC)(NCH)(O)	124.3027	2.495	3	124.3027	6.227	3	128.0039	2.312	39	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)2(O)	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)2(O)	128.9204	0.640	5	128.9204	0.410	5	128.0039	2.312	39	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[5a]H)(NCH)(O)	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[5a]H)(NCH)(O)	127.7343	0.457	4	127.7343	0.209	4	128.0039	2.312	39	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6]H)(NCH)(O)	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6]H)(NCH)(O)	126.9295	0.088	2	126.9295	0.008	2	128.0039	2.312	39	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(O)	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(O)	128.1821	0.410	11	128.1821	0.168	11	128.0039	2.312	39	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(NCH)(NHH)(O)	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(NCH)(NHH)(O)	129.0470	0.000	1	129.0470	0.000	1	128.0039	2.312	39	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(NCH)2(O)	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(NCH)2(O)	128.7339	1.393	7	128.7339	1.940	7	128.0039	2.312	39	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(NC[6a]H)(NCH)(O)	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(NC[6a]H)(NCH)(O)	128.2763	1.122	6	128.2763	1.258	6	128.0039	2.312	39	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCC)(NCH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCC)(NCH)(S)	123.2878	2.612	27	123.2878	6.823	27	127.6201	4.229	256	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(NHH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(NHH)(S)	127.1393	0.485	3	127.1393	0.235	3	127.6201	4.229	256	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(NHN)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(NHN)(S)	127.0298	0.587	13	127.0298	0.345	13	127.6201	4.229	256	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)2(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)2(S)	127.9048	0.749	43	127.9048	0.561	43	127.6201	4.229	256	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[5a]H)(NCH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[5a]H)(NCH)(S)	128.2344	0.526	7	128.2344	0.277	7	127.6201	4.229	256	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6]C)(NCH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6]C)(NCH)(S)	126.0440	0.000	1	126.0440	0.000	1	127.6201	4.229	256	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6]H)(NCH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6]H)(NCH)(S)	128.2275	1.052	6	128.2275	1.107	6	127.6201	4.229	256	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]2)(NCH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]2)(NCH)(S)	123.7977	1.267	6	123.7977	1.606	6	127.6201	4.229	256	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]C)(NCH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]C)(NCH)(S)	123.9185	0.308	2	123.9185	0.095	2	127.6201	4.229	256	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(S)	128.5513	0.788	148	128.5513	0.620	148	127.6201	4.229	256	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:Se-1:	N(CC[6a]O)(CSeN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCC)(NCH)(Se)	N(CC[6a]O)(CSeN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCC)(NCH)(Se)	122.3730	2.366	3	122.3730	5.600	3	123.8558	12.527	4	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:Se-1:	N(CC[6a]O)(CSeN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(Se)	N(CC[6a]O)(CSeN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(Se)	128.3040	0.000	1	128.3040	0.000	1	123.8558	12.527	4	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N[5]-3:N-3:S-1:	N(CC[6a]O)(CN[5]S)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(N[5]C[5]2)(NCH)(S)	N(CC[6a]O)(CN[5]S)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(N[5]C[5]2)(NCH)(S)	123.9028	1.382	5	123.9028	1.910	5	123.9028	1.910	5	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N[6]-3:N-3:S-1:	N(CC[6a]O)(CN[6]S)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(N[6]C[6]2)(NCH)(S)	N(CC[6a]O)(CN[6]S)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(N[6]C[6]2)(NCH)(S)	121.8997	0.764	3	121.8997	0.583	3	121.8997	0.583	3	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:S-1:	N-3:N-3:O-1:	N(CC[6a]S)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(S)	C(NCH)2(O)	N(CC[6a]S)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(S)	C(NCH)2(O)	131.9140	0.000	1	131.9140	0.000	1	131.9140	0.000	1	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	C-3:N-3:H-1:	N(CCH)(CNO)(H)	C(NC[6a]H)(NCH)(O)	C(CCC)(NCH)(H)	N(CCH)(CNO)(H)	C(NC[6a]H)(NCH)(O)	C(CCC)(NCH)(H)	120.7620	0.000	1	120.7620	0.000	1	120.7620	0.000	1	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	C-3:N-3:O-1:	N(CCO)(CNO)(H)	C(NC[6a]H)(NCH)(O)	C(CCC)(NCH)(O)	N(CCO)(CNO)(H)	C(NC[6a]H)(NCH)(O)	C(CCC)(NCH)(O)	127.9150	0.000	1	127.9150	0.000	1	127.9150	0.000	1	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(CNO)2(H)	C(NCH)(NHH)(O)	C(NCH)(NHH)(O)	N(CNO)2(H)	C(NCH)(NHH)(O)	C(NCH)(NHH)(O)	127.5610	0.000	1	127.5610	0.000	1	127.4350	6.862	13	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(CNO)2(H)	C(NCH)(NHN)(O)	C(NCH)2(O)	N(CNO)2(H)	C(NCH)(NHN)(O)	C(NCH)2(O)	127.1910	0.345	3	127.1910	0.119	3	127.4350	6.862	13	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(CNO)2(H)	C(NCH)2(O)	C(NCH)2(O)	N(CNO)2(H)	C(NCH)2(O)	C(NCH)2(O)	123.5070	0.546	2	123.5070	0.298	2	127.4350	6.862	13	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(CNO)2(H)	C(NC[5]C)(NCH)(O)	C(NCH)2(O)	N(CNO)2(H)	C(NC[5]C)(NCH)(O)	C(NCH)2(O)	130.8990	0.000	1	130.8990	0.000	1	127.4350	6.862	13	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(CNO)2(H)	C(NC[6a]Co)(NCH)(O)	C(NCoH)(NCH)(O)	N(CNO)2(H)	C(NC[6a]Co)(NCH)(O)	C(NCoH)(NCH)(O)	131.2315	0.247	2	131.2315	0.061	2	127.4350	6.862	13	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(CNO)2(H)	C(NC[6a]H)(NCH)(O)	C(NCH)(NHH)(O)	N(CNO)2(H)	C(NC[6a]H)(NCH)(O)	C(NCH)(NHH)(O)	125.6120	0.362	2	125.6120	0.131	2	127.4350	6.862	13	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(CNO)2(H)	C(NC[6a]H)(NCH)(O)	C(NC[6a]H)(NCH)(O)	N(CNO)2(H)	C(NC[6a]H)(NCH)(O)	C(NC[6a]H)(NCH)(O)	126.8350	0.000	1	126.8350	0.000	1	127.4350	6.862	13	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(CNO)2(H)	C(NNiH)(NCH)(O)	C(NNiH)(NCH)(O)	N(CNO)2(H)	C(NNiH)(NCH)(O)	C(NNiH)(NCH)(O)	129.0860	0.000	1	129.0860	0.000	1	127.4350	6.862	13	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	N-3:N-3:S-1:	N(CNO)(CNS)(H)	C(NCH)(NHH)(O)	C(NCH)2(S)	N(CNO)(CNS)(H)	C(NCH)(NHH)(O)	C(NCH)2(S)	129.1400	0.000	1	129.1400	0.000	1	131.2940	3.515	3	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	N-3:N-3:S-1:	N(CNO)(CNS)(H)	C(NCH)2(O)	C(NCH)2(S)	N(CNO)(CNS)(H)	C(NCH)2(O)	C(NCH)2(S)	132.3710	0.266	2	132.3710	0.071	2	131.2940	3.515	3	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	N-3:N-3:O-1:	N(CNO)(CNS)(H)	C(NCH)(NHH)(S)	C(NCH)2(O)	N(CNO)(CNS)(H)	C(NCH)(NHH)(S)	C(NCH)2(O)	127.3270	0.672	2	127.3270	0.451	2	127.3270	0.451	2	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	N[5]-3:N-3:S-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CN[5]S)(H)	C(N[5]C[5,5]N[5])(NCH)(S)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CN[5]S)(H)	C(N[5]C[5,5]N[5])(NCH)(S)	C(C[6a]C[6a]2)(NCH)(O)	127.8600	0.000	1	127.8600	0.000	1	127.8600	0.000	1	127.4599	5.113	395	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:2:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-2:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NCH)2(SRu)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NCH)2(SRu)	126.4693	0.610	4	126.4693	0.372	4	126.7089	0.514	16	127.0198	2.016	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:2:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-2:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NCH)2(SRu)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NCH)2(SRu)	126.4368	0.475	5	126.4368	0.225	5	126.7089	0.514	16	127.0198	2.016	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:2:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-2:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NC[6a]H)(NCH)(SCu)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NC[6a]H)(NCH)(SCu)	127.5377	1.052	3	127.5377	1.107	3	126.7089	0.514	16	127.0198	2.016	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:2:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-2:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NC[6a]H)(NCH)(SRu)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C(NC[6a]H)(NCH)(SRu)	126.6672	0.522	4	126.6672	0.272	4	126.7089	0.514	16	127.0198	2.016	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:N-3:C-2:	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(CCN)(NCH)(CN)	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(CCN)(NCH)(CN)	124.0870	0.000	1	124.0870	0.000	1	124.0870	0.000	1	127.0198	2.016	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:N-2:	N(CC[6a]O)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(NHH)(NC)	N(CC[6a]O)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(NHH)(NC)	132.6600	0.000	1	132.6600	0.000	1	132.6600	0.000	1	127.0198	2.016	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-2:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)2(SPt)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)2(SPt)	126.6190	0.635	4	126.6190	0.403	4	127.1710	1.036	15	127.0198	2.016	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-2:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)2(SRu)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)2(SRu)	126.8135	0.675	2	126.8135	0.456	2	127.1710	1.036	15	127.0198	2.016	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-2:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6]H)(NCH)(SZn)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6]H)(NCH)(SZn)	127.7335	0.367	2	127.7335	0.135	2	127.1710	1.036	15	127.0198	2.016	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-2:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(SCu)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(SCu)	129.1845	0.378	2	129.1845	0.143	2	127.1710	1.036	15	127.0198	2.016	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-2:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(SHg)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(SHg)	126.8950	0.000	1	126.8950	0.000	1	127.1710	1.036	15	127.0198	2.016	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-2:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(SRh)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(SRh)	126.9080	0.000	1	126.9080	0.000	1	127.1710	1.036	15	127.0198	2.016	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-2:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(SRu)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)(NCH)(SRu)	126.6077	0.789	3	126.6077	0.623	3	127.1710	1.036	15	127.0198	2.016	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	C[6a]-3:C-3:N-3:	N(CC[5a]O)(CC[6a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C(C[6a]C[6a]2)(CCC)(NCH)	N(CC[5a]O)(CC[6a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C(C[6a]C[6a]2)(CCC)(NCH)	128.1240	0.000	1	128.1240	0.000	1	128.1240	0.000	1	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:N-3:	N(CC[5a]O)(CNN)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C(NCH)(NHH)2	N(CC[5a]O)(CNN)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C(NCH)(NHH)2	126.8220	0.000	1	126.8220	0.000	1	126.8220	0.000	1	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:C-3:N-3:	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CCC)(COO)(NCH)	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CCC)(COO)(NCH)	131.3200	0.000	1	131.3200	0.000	1	123.1729	17.761	13	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:C-3:N-3:	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[5]H)(COO)(NCH)	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[5]H)(COO)(NCH)	120.8470	0.000	1	120.8470	0.000	1	123.1729	17.761	13	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:C-3:N-3:	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[5a]H)(CNO)(NCH)	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[5a]H)(CNO)(NCH)	120.2150	1.339	2	120.2150	1.794	2	123.1729	17.761	13	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:C-3:N-3:	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[5a]H)(COO)(NCH)	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[5a]H)(COO)(NCH)	121.6640	0.000	1	121.6640	0.000	1	123.1729	17.761	13	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:C-3:N-3:	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]C)(COO)(NCH)	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]C)(COO)(NCH)	126.0213	6.399	3	126.0213	40.951	3	123.1729	17.761	13	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:C-3:N-3:	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]D)(COO)(NCH)	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]D)(COO)(NCH)	122.7750	0.000	1	122.7750	0.000	1	123.1729	17.761	13	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:C-3:N-3:	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]H)(CNO)(NCH)	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]H)(CNO)(NCH)	121.6570	0.000	1	121.6570	0.000	1	123.1729	17.761	13	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:C-3:N-3:	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]H)(COO)(NCH)	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]H)(COO)(NCH)	122.7070	0.000	1	122.7070	0.000	1	123.1729	17.761	13	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:C-3:N-3:	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CN[5]O)(CHN)(NCH)	N(CC[6a]O)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CN[5]O)(CHN)(NCH)	120.8920	0.677	2	120.8920	0.459	2	123.1729	17.761	13	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-3:N-3:N-3:	N(CC[6a]O)(CCN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CCH)(NCC)(NCH)	N(CC[6a]O)(CCN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CCH)(NCC)(NCH)	123.6330	0.000	1	123.6330	0.000	1	123.6330	0.000	1	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:N-3:	N(CC[6a]O)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(NHH)2	N(CC[6a]O)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)(NHH)2	125.4030	0.000	1	125.4030	0.000	1	125.9106	0.130	5	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:N-3:	N(CC[6a]O)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)2(NHH)	N(CC[6a]O)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCH)2(NHH)	125.9970	0.000	1	125.9970	0.000	1	125.9106	0.130	5	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:N-3:	N(CC[6a]O)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)2(NCH)	N(CC[6a]O)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]H)2(NCH)	125.7450	0.000	1	125.7450	0.000	1	125.9106	0.130	5	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:N-3:	N(CC[6a]O)(CNN)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(NCH)(NHH)2	N(CC[6a]O)(CNN)(H)	C(C[6a]C[6a]N[6a])(NCH)(O)	C(NCH)(NHH)2	126.2040	0.232	2	126.2040	0.054	2	125.9106	0.130	5	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	N-3:N-3:O-1:	N-3:N-3:N-3:	N(CNN)(CNO)(H)	C(NCH)(NHH)(O)	C(NCH)(NHH)2	N(CNN)(CNO)(H)	C(NCH)(NHH)(O)	C(NCH)(NHH)2	125.4341	0.888	19	125.4341	0.789	19	125.4341	0.789	19	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:H-1:	N-3:N-3:S-1:	N-3:N-3:N-3:	N(CNN)(CNS)(H)	C(NCH)(NHH)(S)	C(NCH)(NHH)2	N(CNN)(CNS)(H)	C(NCH)(NHH)(S)	C(NCH)(NHH)2	130.3837	0.726	16	130.3837	0.527	16	130.3837	0.527	16	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:3:	C-3:C-3:O-1:	C[6a]-3:N-3:H-1:	C-3:C-3:N-3:	N(CC[6a]H)(CCC)(O)	C(C[6a]C[6a]2)(NCO)(H)	C(CC[6a]H)(COO)(NCO)	N(CC[6a]H)(CCC)(O)	C(C[6a]C[6a]2)(NCO)(H)	C(CC[6a]H)(COO)(NCO)	119.0110	0.000	1	119.0110	0.000	1	119.0110	0.000	1	126.2768	12.652	57	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:4:3:	C-3:C-3:O-1:	C[6a]-3:N-3:H-1:	C-3:C-4:N-3:	N(CC[6a]H)(CCC)(O)	C(C[6a]C[6a]2)(NCO)(H)	C(CC[6a]H)(CH3)(NCO)	N(CC[6a]H)(CCC)(O)	C(C[6a]C[6a]2)(NCO)(H)	C(CC[6a]H)(CH3)(NCO)	119.4550	0.000	1	119.4550	0.000	1	119.4550	0.000	1	119.4550	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCH)(CCO)(H)	C(CC[6a]H)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCH)(CCO)(H)	C(CC[6a]H)(NCH)(H)	C(CCHN)(NCH)(O)	126.4930	0.927	3	126.4930	0.859	3	126.4930	0.859	3	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	C-3:N-3:O-1:	C-4:N-3:O-1:	N(CCO)2(H)	C(CC[6a]C)(NCH)(O)	C(CCHH)(NCH)(O)	N(CCO)2(H)	C(CC[6a]C)(NCH)(O)	C(CCHH)(NCH)(O)	134.3040	0.000	1	134.3040	0.000	1	134.3040	0.000	1	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	C-4:N-3:O-1:	N(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]CH)(NCH)(O)	N(CC[6a]O)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(CC[6a]CH)(NCH)(O)	130.6430	0.000	2	130.6430	0.000	2	130.6430	0.000	2	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	C-4:N-3:O-1:	N(CCO)(CNO)(H)	C(NC[5]H)(NCH)(O)	C(CClHH)(NCH)(O)	N(CCO)(CNO)(H)	C(NC[5]H)(NCH)(O)	C(CClHH)(NCH)(O)	128.4810	0.000	1	128.4810	0.000	1	127.6903	0.599	3	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	C-4:N-3:O-1:	N(CCO)(CNO)(H)	C(NC[5]H)(NCH)(O)	C(CHHO)(NCH)(O)	N(CCO)(CNO)(H)	C(NC[5]H)(NCH)(O)	C(CHHO)(NCH)(O)	126.9340	0.000	1	126.9340	0.000	1	127.6903	0.599	3	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:O-1:	C-4:N-3:O-1:	N(CCO)(CNO)(H)	C(NC[6a]H)(NCH)(O)	C(CCl3)(NCH)(O)	N(CCO)(CNO)(H)	C(NC[6a]H)(NCH)(O)	C(CCl3)(NCH)(O)	127.6560	0.000	1	127.6560	0.000	1	127.6903	0.599	3	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	C-4:N-3:H-1:	N(CCH)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CHHN)(NCH)(H)	N(CCH)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CHHN)(NCH)(H)	126.2010	0.000	1	126.2010	0.000	1	126.2010	0.000	1	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	C-4:N-3:O-1:	N(CCO)(CNS)(H)	C(NC[5a]H)(NCH)(S)	C(CH3)(NCH)(O)	N(CCO)(CNS)(H)	C(NC[5a]H)(NCH)(S)	C(CH3)(NCH)(O)	128.7650	0.000	1	128.7650	0.000	1	128.6558	0.605	65	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	C-4:N-3:O-1:	N(CCO)(CNS)(H)	C(NC[6]H)(NCH)(S)	C(CC3)(NCH)(O)	N(CCO)(CNS)(H)	C(NC[6]H)(NCH)(S)	C(CC3)(NCH)(O)	129.3615	0.325	2	129.3615	0.105	2	128.6558	0.605	65	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	C-4:N-3:O-1:	N(CCO)(CNS)(H)	C(NC[6a]C)(NCH)(S)	C(CH3)(NCH)(O)	N(CCO)(CNS)(H)	C(NC[6a]C)(NCH)(S)	C(CH3)(NCH)(O)	125.5400	0.000	1	125.5400	0.000	1	128.6558	0.605	65	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	C-4:N-3:O-1:	N(CCO)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CC3)(NCH)(O)	N(CCO)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CC3)(NCH)(O)	128.4370	1.082	10	128.4370	1.171	10	128.6558	0.605	65	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	C-4:N-3:O-1:	N(CCO)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CCCH)(NCH)(O)	N(CCO)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CCCH)(NCH)(O)	129.2500	0.000	1	129.2500	0.000	1	128.6558	0.605	65	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	C-4:N-3:O-1:	N(CCO)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CCHH)(NCH)(O)	N(CCO)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CCHH)(NCH)(O)	128.7489	0.532	33	128.7489	0.283	33	128.6558	0.605	65	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	C-4:N-3:O-1:	N(CCO)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CCHO)(NCH)(O)	N(CCO)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CCHO)(NCH)(O)	130.4830	0.000	1	130.4830	0.000	1	128.6558	0.605	65	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	C-4:N-3:O-1:	N(CCO)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CH3)(NCH)(O)	N(CCO)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CH3)(NCH)(O)	128.4533	0.281	14	128.4533	0.079	14	128.6558	0.605	65	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:S-1:	C-4:N-3:O-1:	N(CCO)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CHHO)(NCH)(O)	N(CCO)(CNS)(H)	C(NC[6a]H)(NCH)(S)	C(CHHO)(NCH)(O)	129.2175	1.282	2	129.2175	1.643	2	128.6558	0.605	65	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:1:	4:3:1:	C-3:C-3:H-1:	N[5]-3:N-3:S-1:	C-4:N-3:O-1:	N(CN[5]S)(CCO)(H)	C(N[5]C[5]2)(NCH)(S)	C(CC3)(NCH)(O)	N(CN[5]S)(CCO)(H)	C(N[5]C[5]2)(NCH)(S)	C(CC3)(NCH)(O)	122.5060	0.000	1	122.5060	0.000	1	122.5060	0.000	1	128.5457	1.883	76	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:2:1:	C-3:C-3:H-1:	C[6a]-3:N-3:S-2:	N-3:O-2:O-1:	N(CC[6a]S)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(SO)	C(NCH)(OC)(O)	N(CC[6a]S)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(SO)	C(NCH)(OC)(O)	128.0587	0.649	3	128.0587	0.422	3	128.0587	0.422	3	127.6352	2.017	11	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:2:1:	C-3:C-3:H-1:	N-3:N-3:N-2:	N-3:N-2:S-1:	N(CNN)(CNS)(H)	C(NCH)(NHH)(NH)	C(NCH)(NH)(S)	N(CNN)(CNS)(H)	C(NCH)(NHH)(NH)	C(NCH)(NH)(S)	130.0830	0.000	1	130.0830	0.000	1	130.0830	0.000	1	127.6352	2.017	11	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:2:1:	C-3:C-3:H-1:	N-3:N-3:N-2:	N-3:O-2:O-1:	N(CNN)(COO)(H)	C(NC[6a]H)(NCH)(NC)	C(NCH)(OC)(O)	N(CNN)(COO)(H)	C(NC[6a]H)(NCH)(NC)	C(NCH)(OC)(O)	127.9975	0.596	4	127.9975	0.355	4	127.9975	0.355	4	127.6352	2.017	11	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:2:1:	C-3:C-3:H-1:	N-3:N-3:S-2:	N-3:O-2:O-1:	N(CNS)(COO)(H)	C(NC[6a]H)(NCH)(SCu)	C(NCH)(OC)(O)	N(CNS)(COO)(H)	C(NC[6a]H)(NCH)(SCu)	C(NCH)(OC)(O)	126.5255	0.221	2	126.5255	0.049	2	126.5255	0.049	2	127.6352	2.017	11	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:2:1:	C-3:C-3:H-1:	N[5a]-3:N-3:N-2:	N-3:O-2:O-1:	N(CN[5a]N)(COO)(H)	C(N[5a]C[5a]N[5a])(NCH)(NC)	C(NCH)(OC)(O)	N(CN[5a]N)(COO)(H)	C(N[5a]C[5a]N[5a])(NCH)(NC)	C(NCH)(OC)(O)	124.6870	0.000	1	124.6870	0.000	1	124.6870	0.000	1	127.6352	2.017	11	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:2:2:	C-3:C-3:H-1:	N-3:N-3:N-2:	N-3:N-2:N-2:	N(CNN)2(H)	C(NCH)(NHH)(NC)	C(NCH)(NH)2	N(CNN)2(H)	C(NCH)(NHH)(NC)	C(NCH)(NH)2	127.1290	0.000	1	127.1290	0.000	1	127.1290	0.000	1	127.1290	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:N-2:	C[6a]-3:N-3:O-1:	N(CC[6a]N)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(NC)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]N)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(NC)	C(C[6a]C[6a]2)(NCH)(O)	124.3167	1.838	4	124.3167	3.378	4	124.3167	3.378	4	127.5696	13.003	12	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-2:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(OCo)	C(NCoN)(NCH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(OCo)	C(NCoN)(NCH)(S)	131.7205	0.971	2	131.7205	0.943	2	131.7205	0.943	2	127.5696	13.003	12	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:N-2:	N-3:N-3:N-1:	N(CNN)2(H)	C(NCC)(NCH)(NCo)	C(NCoH)(NCH)(N)	N(CNN)2(H)	C(NCC)(NCH)(NCo)	C(NCoH)(NCH)(N)	127.3160	0.000	1	127.3160	0.000	1	124.8055	12.605	2	127.5696	13.003	12	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:N-2:	N-3:N-3:N-1:	N(CNN)2(H)	C(NCC)(NCH)(NH)	C(NCH)(NHH)(N)	N(CNN)2(H)	C(NCC)(NCH)(NH)	C(NCH)(NHH)(N)	122.2950	0.000	1	122.2950	0.000	1	124.8055	12.605	2	127.5696	13.003	12	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:N-2:	N-3:N-3:S-1:	N(CNN)(CNS)(H)	C(NCH)(NHH)(NH)	C(NCH)(NHH)(S)	N(CNN)(CNS)(H)	C(NCH)(NHH)(NH)	C(NCH)(NHH)(S)	130.1290	0.601	4	130.1290	0.361	4	130.1290	0.361	4	127.5696	13.003	12	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:3:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-2:	N-3:N-3:O-2:	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(OCu)	C(NC[6a]Cu)(NCH)(OC)	N(CC[6a]O)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(OCu)	C(NC[6a]Cu)(NCH)(OC)	122.3610	0.000	1	122.3610	0.000	1	122.3610	0.000	1	127.8107	3.402	18	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:3:2:	C-3:C-3:H-1:	C[6a]-3:N-3:O-2:	N-3:N-3:S-2:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(OZn)	C(NZnN)(NCH)(SZn)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(OZn)	C(NZnN)(NCH)(SZn)	128.2401	1.333	15	128.2401	1.777	15	128.2401	1.777	15	127.8107	3.402	18	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:3:2:	C-3:C-3:H-1:	N-3:N-3:O-2:	N-3:N-3:O-2:	N(CNO)2(H)	C(NCH)(NHH)(ONi)	C(NCH)(NHH)(ONi)	N(CNO)2(H)	C(NCH)(NHH)(ONi)	C(NCH)(NHH)(ONi)	127.3155	0.042	2	127.3155	0.002	2	127.3155	0.002	2	127.8107	3.402	18	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	3:3:3:	C-3:C-3:H-1:	N-3:N-3:O-2:	N-3:N-3:N-3:	N(CNN)(CNO)(H)	C(NCuH)(NCH)(OC)	C(NCuH)(NCH)2	N(CNN)(CNO)(H)	C(NCuH)(NCH)(OC)	C(NCuH)(NCH)2	127.5259	0.718	8	127.5259	0.516	8	127.5259	0.516	8	127.5259	0.516	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	4:3:1:	C-3:C-3:H-1:	C-3:N-3:C-2:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CCN)(NCH)(CN)	C(CH3)(NCH)(O)	N(CCC)(CCO)(H)	C(CCN)(NCH)(CN)	C(CH3)(NCH)(O)	123.4400	0.484	2	123.4400	0.234	2	123.4400	0.234	2	125.6523	6.660	4	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:S-2:	C-4:N-3:O-1:	N(CCO)(CNS)(H)	C(NCH)(NHH)(SAg)	C(CH3)(NCH)(O)	N(CCO)(CNS)(H)	C(NCH)(NHH)(SAg)	C(CH3)(NCH)(O)	127.5720	0.000	1	127.5720	0.000	1	127.8645	0.171	2	125.6523	6.660	4	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:2:	4:3:1:	C-3:C-3:H-1:	N-3:N-3:S-2:	C-4:N-3:O-1:	N(CCO)(CNS)(H)	C(NCH)(NHH)(SCu)	C(CH3)(NCH)(O)	N(CCO)(CNS)(H)	C(NCH)(NHH)(SCu)	C(CH3)(NCH)(O)	128.1570	0.000	1	128.1570	0.000	1	127.8645	0.171	2	125.6523	6.660	4	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	2:3:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	O-2:N-3:O-1:	N(CCC)(COO)(H)	C(CC[6a]H)(CCO)(NCH)	C(OC[6])(NCH)(O)	N(CCC)(COO)(H)	C(CC[6a]H)(CCO)(NCH)	C(OC[6])(NCH)(O)	118.7630	0.000	1	118.7630	0.000	1	118.7630	0.000	1	118.7630	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:1:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	N-3:H-1:O-1:	N(CCC)(CHO)(H)	C(CCH)(COO)(NCH)	C(NCH)(H)(O)	N(CCC)(CHO)(H)	C(CCH)(COO)(NCH)	C(NCH)(H)(O)	125.7520	0.000	1	125.7520	0.000	1	125.7520	0.000	1	125.9840	0.108	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:1:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	N-3:H-1:O-1:	N(CC[6a]C)(CHO)(H)	C(C[6a]C[6a]2)(CC[6a]H)(NCH)	C(NCH)(H)(O)	N(CC[6a]C)(CHO)(H)	C(C[6a]C[6a]2)(CC[6a]H)(NCH)	C(NCH)(H)(O)	126.2160	0.000	1	126.2160	0.000	1	126.2160	0.000	1	125.9840	0.108	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:2:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	N-3:O-2:O-1:	N(CCC)(COO)(H)	C(CCC)(CNO)(NCH)	C(NCH)(OC)(O)	N(CCC)(COO)(H)	C(CCC)(CNO)(NCH)	C(NCH)(OC)(O)	120.9960	0.000	1	120.9960	0.000	1	122.1330	3.847	5	123.8241	8.628	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:2:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	N-3:O-2:O-1:	N(CCC)(COO)(H)	C(CCH)(CNO)(NCH)	C(NCH)(OC)(O)	N(CCC)(COO)(H)	C(CCH)(CNO)(NCH)	C(NCH)(OC)(O)	121.6240	0.000	1	121.6240	0.000	1	122.1330	3.847	5	123.8241	8.628	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:2:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	N-3:O-2:O-1:	N(CCC)(COO)(H)	C(CC[5a]H)(COO)(NCH)	C(NCH)(OC)(O)	N(CCC)(COO)(H)	C(CC[5a]H)(COO)(NCH)	C(NCH)(OC)(O)	120.6460	0.000	1	120.6460	0.000	1	122.1330	3.847	5	123.8241	8.628	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:2:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	N-3:O-2:O-1:	N(CCC)(COO)(H)	C(CC[6a]Br)(COO)(NCH)	C(NCH)(OC)(O)	N(CCC)(COO)(H)	C(CC[6a]Br)(COO)(NCH)	C(NCH)(OC)(O)	125.5320	0.000	1	125.5320	0.000	1	122.1330	3.847	5	123.8241	8.628	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:2:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	N-3:O-2:O-1:	N(CCC)(COO)(H)	C(CC[6a]H)(CCO)(NCH)	C(NCH)(OC)(O)	N(CCC)(COO)(H)	C(CC[6a]H)(CCO)(NCH)	C(NCH)(OC)(O)	121.8670	0.000	1	121.8670	0.000	1	122.1330	3.847	5	123.8241	8.628	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:2:1:	C-3:C-3:H-1:	C-3:N-3:N-3:	N-3:N-2:O-1:	N(CCN)(CNO)(H)	C(CCH)(NCH)(NHH)	C(NCH)(NS)(O)	N(CCN)(CNO)(H)	C(CCH)(NCH)(NHH)	C(NCH)(NS)(O)	127.2870	0.000	1	127.2870	0.000	1	127.2870	0.000	1	123.8241	8.628	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:2:1:	C-3:C-3:H-1:	C-3:N-3:N-3:	N-3:O-2:O-1:	N(CCN)(COO)(H)	C(CCC)(NCH)(NHH)	C(NCH)(OC)(O)	N(CCN)(COO)(H)	C(CCC)(NCH)(NHH)	C(NCH)(OC)(O)	128.6310	0.000	1	128.6310	0.000	1	128.6310	0.000	1	123.8241	8.628	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:2:1:	C-3:C-3:H-1:	C[5]-3:C-3:N-3:	N-3:O-2:O-1:	N(CC[5]C)(COO)(H)	C(C[5]C[5,6a]C[5])(COO)(NCH)	C(NCH)(OC)(O)	N(CC[5]C)(COO)(H)	C(C[5]C[5,6a]C[5])(COO)(NCH)	C(NCH)(OC)(O)	125.5160	0.000	1	125.5160	0.000	1	125.5160	0.000	1	123.8241	8.628	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:2:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	N-3:O-2:O-1:	N(CC[6a]C)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(NCH)	C(NCH)(OC)(O)	N(CC[6a]C)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(NCH)	C(NCH)(OC)(O)	125.1770	0.000	1	125.1770	0.000	1	123.0710	8.870	2	123.8241	8.628	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:2:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	N-3:O-2:O-1:	N(CC[6a]C)(COO)(H)	C(C[6a]C[6a]2)(CHN)(NCH)	C(NCH)(OC)(O)	N(CC[6a]C)(COO)(H)	C(C[6a]C[6a]2)(CHN)(NCH)	C(NCH)(OC)(O)	120.9650	0.000	1	120.9650	0.000	1	123.0710	8.870	2	123.8241	8.628	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CCC)(H)	C(CC[6a]C)(CN[5]O)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]O)(CCC)(H)	C(CC[6a]C)(CN[5]O)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	124.7970	0.000	1	124.7970	0.000	1	124.7970	0.000	1	127.3131	18.923	14	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:1:	C-3:C-3:H-1:	C-3:N-3:N-3:	C-3:N-3:O-1:	N(CCN)(CCO)(H)	C(CNN)(NCH)(NHH)	C(CNN)(NCH)(O)	N(CCN)(CCO)(H)	C(CNN)(NCH)(NHH)	C(CNN)(NCH)(O)	126.1860	0.130	2	126.1860	0.017	2	126.1860	0.017	2	127.3131	18.923	14	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:1:	C-3:C-3:H-1:	C[5]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]C[5])(CC[6a]O)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]C[5])(CC[6a]O)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	134.4830	0.000	1	134.4830	0.000	1	134.4830	0.000	1	127.3131	18.923	14	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCC)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCC)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	126.0737	4.452	3	126.0737	19.816	3	126.0737	19.816	3	127.3131	18.923	14	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	N-3:N-3:O-1:	N(CC[6a]C)(CNO)(H)	C(C[6a]C[6a]2)(CCC)(NCH)	C(NCC)(NCH)(O)	N(CC[6a]C)(CNO)(H)	C(C[6a]C[6a]2)(CCC)(NCH)	C(NCC)(NCH)(O)	121.1815	0.699	2	121.1815	0.489	2	127.6412	35.187	5	127.3131	18.923	14	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	N-3:N-3:O-1:	N(CC[6a]C)(CNO)(H)	C(C[6a]C[6a]2)(CCC)(NCH)	C(NCH)2(O)	N(CC[6a]C)(CNO)(H)	C(C[6a]C[6a]2)(CCC)(NCH)	C(NCH)2(O)	131.9477	0.763	3	131.9477	0.583	3	127.6412	35.187	5	127.3131	18.923	14	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]N)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NPdC)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]N)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NPdC)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	127.4020	0.000	1	127.4020	0.000	1	127.4020	0.000	1	127.3131	18.923	14	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:1:	C-3:C-3:H-1:	N-3:N-3:N-3:	N-3:N-3:O-1:	N(CNN)(CNO)(H)	C(NC[6a]H)(NCH)(NHH)	C(NC[6a]H)(NCH)(O)	N(CNN)(CNO)(H)	C(NC[6a]H)(NCH)(NHH)	C(NC[6a]H)(NCH)(O)	126.9030	0.000	1	126.9030	0.000	1	126.9030	0.000	1	127.3131	18.923	14	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:2:	C-3:C-3:H-1:	N-3:N-3:N-3:	N-3:N-3:N-2:	N(CNN)2(H)	C(NCoH)(NCH)(NHH)	C(NCC)(NCH)(NCo)	N(CNN)2(H)	C(NCoH)(NCH)(NHH)	C(NCC)(NCH)(NCo)	123.9180	0.000	1	123.9180	0.000	1	123.9180	0.000	1	127.1502	1.612	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:2:	C-3:C-3:H-1:	N-3:N-3:N-3:	N-3:N-3:O-2:	N(CNN)(CNO)(H)	C(NCuC)(NCH)(NHH)	C(NCuH)(NCH)(OC)	N(CNN)(CNO)(H)	C(NCuC)(NCH)(NHH)	C(NCuH)(NCH)(OC)	127.5826	0.599	8	127.5826	0.359	8	127.5093	0.362	9	127.1502	1.612	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:2:	C-3:C-3:H-1:	N-3:N-3:N-3:	N-3:N-3:O-2:	N(CNN)(CNO)(H)	C(NCuH)(NCH)(NHH)	C(NCuH)(NCH)(OC)	N(CNN)(CNO)(H)	C(NCuH)(NCH)(NHH)	C(NCuH)(NCH)(OC)	126.9230	0.000	1	126.9230	0.000	1	127.5093	0.362	9	127.1502	1.612	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	N(CC[5a]2)2(H)	C(C[5a]C[5a]N[5a])2(NCH)	C(C[5a]C[5a]N[5a])2(NCH)	N(CC[5a]2)2(H)	C(C[5a]C[5a]N[5a])2(NCH)	C(C[5a]C[5a]N[5a])2(NCH)	124.3270	0.000	1	124.3270	0.000	1	124.3270	0.000	1	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	C[6a]-3:C-3:N-3:	N(CC[6a]C)2(H)	C(C[6a]C[6a]2)(CBrC)(NCH)	C(C[6a]C[6a]2)(CFH)(NCH)	N(CC[6a]C)2(H)	C(C[6a]C[6a]2)(CBrC)(NCH)	C(C[6a]C[6a]2)(CFH)(NCH)	127.2515	0.104	2	127.2515	0.011	2	127.9120	1.314	3	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	C[6a]-3:C-3:N-3:	N(CC[6a]C)2(H)	C(C[6a]C[6a]2)(CCH)(NCH)	C(C[6a]C[6a]2)(CCH)(NCH)	N(CC[6a]C)2(H)	C(C[6a]C[6a]2)(CCH)(NCH)	C(C[6a]C[6a]2)(CCH)(NCH)	129.2330	0.000	1	129.2330	0.000	1	127.9120	1.314	3	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:N-3:	N-3:N-3:N-3:	N(CC[6a]N)(CNN)(H)	C(C[6a]C[6a]2)(NPtN)(NCH)	C(NPtH)(NCC)(NCH)	N(CC[6a]N)(CNN)(H)	C(C[6a]C[6a]2)(NPtN)(NCH)	C(NPtH)(NCC)(NCH)	128.6243	0.328	3	128.6243	0.108	3	128.6243	0.108	3	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	C[6a]-3:N-3:N-3:	N[6]-3:N-3:N-3:	N(CC[6a]N)(CN[6]N)(H)	C(C[6a]C[6a]2)(NN[6]Pt)(NCH)	C(N[6]C[6]2)(NPtH)(NCH)	N(CC[6a]N)(CN[6]N)(H)	C(C[6a]C[6a]2)(NN[6]Pt)(NCH)	C(N[6]C[6]2)(NPtH)(NCH)	129.3953	0.497	3	129.3953	0.247	3	129.3953	0.247	3	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	N-3:N-3:N-3:	N-3:N-3:N-3:	N(CNN)2(H)	C(NCC)(NCH)(NHH)	C(NCH)(NHH)2	N(CNN)2(H)	C(NCC)(NCH)(NHH)	C(NCH)(NHH)2	125.8205	1.294	8	125.8205	1.673	8	126.8168	3.932	29	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	N-3:N-3:N-3:	N-3:N-3:N-3:	N(CNN)2(H)	C(NCH)(NHH)2	C(NCH)(NHH)2	N(CNN)2(H)	C(NCH)(NHH)2	C(NCH)(NHH)2	128.8367	1.390	10	128.8367	1.933	10	126.8168	3.932	29	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	N-3:N-3:N-3:	N-3:N-3:N-3:	N(CNN)2(H)	C(NC[6a]H)(NCH)(NHH)	C(NCH)(NHH)2	N(CNN)2(H)	C(NC[6a]H)(NCH)(NHH)	C(NCH)(NHH)2	125.8605	1.920	4	125.8605	3.686	4	126.8168	3.932	29	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	N-3:N-3:N-3:	N-3:N-3:N-3:	N(CNN)2(H)	C(NCoH)(NCC)(NCH)	C(NCoH)(NCH)(NHH)	N(CNN)2(H)	C(NCoH)(NCC)(NCH)	C(NCoH)(NCH)(NHH)	125.3400	0.000	1	125.3400	0.000	1	126.8168	3.932	29	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	N-3:N-3:N-3:	N-3:N-3:N-3:	N(CNN)2(H)	C(NCuH)(NCC)(NCH)	C(NCuH)(NCH)(NHH)	N(CNN)2(H)	C(NCuH)(NCC)(NCH)	C(NCuH)(NCH)(NHH)	126.5900	1.293	2	126.5900	1.671	2	126.8168	3.932	29	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	N-3:N-3:N-3:	N-3:N-3:N-3:	N(CNN)2(H)	C(NMnH)(NCH)(NHH)	C(NMnH)(NCH)(NHH)	N(CNN)2(H)	C(NMnH)(NCH)(NHH)	C(NMnH)(NCH)(NHH)	125.0233	1.166	3	125.0233	1.360	3	126.8168	3.932	29	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	N-3:N-3:N-3:	N-3:N-3:N-3:	N(CNN)2(H)	C(NNiH)(NCC)(NCH)	C(NNiH)(NCH)(NHH)	N(CNN)2(H)	C(NNiH)(NCC)(NCH)	C(NNiH)(NCH)(NHH)	125.7230	0.000	1	125.7230	0.000	1	126.8168	3.932	29	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	N[6]-3:N-3:N-3:	N-3:N-3:N-3:	N(CN[6]N)(CNN)(H)	C(N[6]C[6]2)(NCH)(NHH)	C(NCH)(NHH)2	N(CN[6]N)(CNN)(H)	C(N[6]C[6]2)(NCH)(NHH)	C(NCH)(NHH)2	126.3070	0.000	1	126.3070	0.000	1	126.6425	0.225	2	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	3:3:3:	C-3:C-3:H-1:	N[6]-3:N-3:N-3:	N-3:N-3:N-3:	N(CN[6]N)(CNN)(H)	C(N[6]C[6]2)(NPtH)(NCH)	C(NPtH)(NCH)(NHH)	N(CN[6]N)(CNN)(H)	C(N[6]C[6]2)(NPtH)(NCH)	C(NPtH)(NCH)(NHH)	126.9780	0.000	1	126.9780	0.000	1	126.6425	0.225	2	127.1486	3.719	41	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CBrH)(COO)(NCH)	C(CHHN)(NCH)(O)	N(CCC)(CCO)(H)	C(CBrH)(COO)(NCH)	C(CHHN)(NCH)(O)	121.4250	0.000	1	121.4250	0.000	1	122.4076	5.016	25	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CCH)(CNO)(NCH)	C(CCHN)(NCH)(O)	N(CCC)(CCO)(H)	C(CCH)(CNO)(NCH)	C(CCHN)(NCH)(O)	120.3220	0.000	1	120.3220	0.000	1	122.4076	5.016	25	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CCH)(COO)(NCH)	C(CCHN)(NCH)(O)	N(CCC)(CCO)(H)	C(CCH)(COO)(NCH)	C(CCHN)(NCH)(O)	127.7020	0.000	1	127.7020	0.000	1	122.4076	5.016	25	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CC[6a]H)(CNO)(NCH)	C(CCHN)(NCH)(O)	N(CCC)(CCO)(H)	C(CC[6a]H)(CNO)(NCH)	C(CCHN)(NCH)(O)	118.9220	0.000	1	118.9220	0.000	1	122.4076	5.016	25	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CC[6a]H)(CNO)(NCH)	C(CH3)(NCH)(O)	N(CCC)(CCO)(H)	C(CC[6a]H)(CNO)(NCH)	C(CH3)(NCH)(O)	123.7430	0.000	1	123.7430	0.000	1	122.4076	5.016	25	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CC[6a]H)(CNO)(NCH)	C(CHHN)(NCH)(O)	N(CCC)(CCO)(H)	C(CC[6a]H)(CNO)(NCH)	C(CHHN)(NCH)(O)	122.0336	1.141	14	122.0336	1.301	14	122.4076	5.016	25	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CC[6a]H)(COO)(NCH)	C(CCHH)(NCH)(O)	N(CCC)(CCO)(H)	C(CC[6a]H)(COO)(NCH)	C(CCHH)(NCH)(O)	119.5700	0.000	1	119.5700	0.000	1	122.4076	5.016	25	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CC[6a]H)(COO)(NCH)	C(CH3)(NCH)(O)	N(CCC)(CCO)(H)	C(CC[6a]H)(COO)(NCH)	C(CH3)(NCH)(O)	121.9120	0.017	2	121.9120	0.000	2	122.4076	5.016	25	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CC[6a]O)(COO)(NCH)	C(CH3)(NCH)(O)	N(CCC)(CCO)(H)	C(CC[6a]O)(COO)(NCH)	C(CH3)(NCH)(O)	121.8840	0.000	1	121.8840	0.000	1	122.4076	5.016	25	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CHH)(CNO)(NCH)	C(CHHN)(NCH)(O)	N(CCC)(CCO)(H)	C(CHH)(CNO)(NCH)	C(CHHN)(NCH)(O)	127.4670	0.000	1	127.4670	0.000	1	122.4076	5.016	25	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C-3:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CHH)(COO)(NCH)	C(CCHN)(NCH)(O)	N(CCC)(CCO)(H)	C(CHH)(COO)(NCH)	C(CCHN)(NCH)(O)	126.8600	0.000	1	126.8600	0.000	1	122.4076	5.016	25	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C-3:N-3:N-3:	C-4:N-3:O-1:	N(CCN)(CCO)(H)	C(CC[6a]H)(NCH)(NCS)	C(CH3)(NCH)(O)	N(CCN)(CCO)(H)	C(CC[6a]H)(NCH)(NCS)	C(CH3)(NCH)(O)	124.3240	0.031	2	124.3240	0.001	2	124.3240	0.001	2	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C[5a]-3:C[6a]-3:N-3:	C-4:N-3:O-1:	N(CC[5a]C[6a])(CCO)(H)	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(NCH)	C(CH3)(NCH)(O)	N(CC[5a]C[6a])(CCO)(H)	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(NCH)	C(CH3)(NCH)(O)	121.9460	0.000	1	121.9460	0.000	1	121.9460	0.000	1	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C[6]-3:C[6a]-3:N-3:	C-4:N-3:O-1:	N(CC[6a]C[6])(CCO)(H)	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(NCH)	C(CH3)(NCH)(O)	N(CC[6a]C[6])(CCO)(H)	C(C[6]C[6,6]C[6])(C[6a]C[6a]2)(NCH)	C(CH3)(NCH)(O)	126.2130	0.000	1	126.2130	0.000	1	126.2130	0.000	1	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CHH)(NCH)	C(CH3)(NCH)(O)	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CHH)(NCH)	C(CH3)(NCH)(O)	127.7780	0.000	1	127.7780	0.000	1	125.6381	4.929	18	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CCC)(NCH)	C(CH3)(NCH)(O)	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CCC)(NCH)	C(CH3)(NCH)(O)	124.0200	0.000	1	124.0200	0.000	1	125.6381	4.929	18	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CCH)(NCH)	C(CCHN)(NCH)(O)	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CCH)(NCH)	C(CCHN)(NCH)(O)	127.4580	0.000	1	127.4580	0.000	1	125.6381	4.929	18	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CCH)(NCH)	C(CH3)(NCH)(O)	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CCH)(NCH)	C(CH3)(NCH)(O)	126.3235	2.985	6	126.3235	8.911	6	125.6381	4.929	18	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CC[5]H)(NCH)	C(CH3)(NCH)(O)	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CC[5]H)(NCH)	C(CH3)(NCH)(O)	123.6290	0.327	2	123.6290	0.107	2	125.6381	4.929	18	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CC[6]H)(NCH)	C(CH3)(NCH)(O)	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CC[6]H)(NCH)	C(CH3)(NCH)(O)	123.7895	1.938	2	123.7895	3.757	2	125.6381	4.929	18	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(NCH)	C(CCHH)(NCH)(O)	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]C)(NCH)	C(CCHH)(NCH)(O)	126.2915	0.095	2	126.2915	0.009	2	125.6381	4.929	18	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]H)(NCH)	C(CH3)(NCH)(O)	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]H)(NCH)	C(CH3)(NCH)(O)	125.6230	1.772	3	125.6230	3.138	3	125.6381	4.929	18	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:1:	C-3:C-3:H-1:	C[6a]-3:C[6]-3:N-3:	C-4:N-3:O-1:	N(CC[6a]C[6])(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	C(CC3)(NCH)(O)	N(CC[6a]C[6])(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)	C(CC3)(NCH)(O)	122.1060	0.845	3	122.1060	0.714	3	122.1060	0.714	3	123.6960	6.791	50	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:3:3:	4:3:2:	C-3:C-3:H-1:	C[6a]-3:C-3:N-3:	C-4:N-3:O-2:	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CPdH)(NCH)	C(CH3)(NCH)(OPd)	N(CC[6a]C)(CCO)(H)	C(C[6a]C[6a]2)(CPdH)(NCH)	C(CH3)(NCH)(OPd)	126.8430	0.000	1	126.8430	0.000	1	126.8430	0.000	1	126.8430	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:4:3:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:C-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	N(CC[6a]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)	C(C[6a]C[6a]2)(NCH)(O)	122.7435	0.203	2	122.7435	0.041	2	122.7435	0.041	2	122.7435	0.041	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:4:3:	3:4:3:	C-3:C-3:H-1:	N-3:C-4:N-3:	N-3:C-4:N-3:	N(CCN)2(H)	C(NCrH)(CH3)(NCH)	C(NCrH)(CH3)(NCH)	N(CCN)2(H)	C(NCrH)(CH3)(NCH)	C(NCrH)(CH3)(NCH)	127.9260	0.000	1	127.9260	0.000	1	128.6647	0.415	3	128.6647	0.415	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:4:3:	3:4:3:	C-3:C-3:H-1:	N-3:C-4:N-3:	N-3:C-4:N-3:	N(CCN)2(H)	C(NPdH)(CH3)(NCH)	C(NPdH)(CH3)(NCH)	N(CCN)2(H)	C(NPdH)(CH3)(NCH)	C(NPdH)(CH3)(NCH)	128.9610	0.000	1	128.9610	0.000	1	128.6647	0.415	3	128.6647	0.415	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	3:4:3:	3:4:3:	C-3:C-3:H-1:	N-3:C-4:N-3:	N-3:C-4:N-3:	N(CCN)2(H)	C(NPtH)(CH3)(NCH)	C(NPtH)(CH3)(NCH)	N(CCN)2(H)	C(NPtH)(CH3)(NCH)	C(NPtH)(CH3)(NCH)	129.1070	0.000	1	129.1070	0.000	1	128.6647	0.415	3	128.6647	0.415	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	2:2:3:	C-3:C-3:H-1:	C[5]-4:N-3:O-1:	N-2:N-2:N-3:	N(CC[5]O)(CNN)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C(NC[6a])2(NCH)	N(CC[5]O)(CNN)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C(NC[6a])2(NCH)	129.6740	0.000	1	129.6740	0.000	1	129.6740	0.000	1	129.6740	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	2:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-2:N-3:O-1:	N(CCO)(CNO)(H)	C(CClHH)(NCH)(O)	C(NC[5])(NCH)(O)	N(CCO)(CNO)(H)	C(CClHH)(NCH)(O)	C(NC[5])(NCH)(O)	128.4360	0.000	1	128.4360	0.000	1	128.4360	0.000	1	128.4360	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:1:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:H-1:O-1:	N(CCO)(CHO)(H)	C(CC[6a]CO)(NCH)(O)	C(NCH)(H)(O)	N(CCO)(CHO)(H)	C(CC[6a]CO)(NCH)(O)	C(NCH)(H)(O)	123.9130	0.000	1	123.9130	0.000	1	123.9130	0.000	1	123.9130	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:2:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-2:H-1:	N(CCO)(CHN)(H)	C(CH3)(NCH)(O)	C(NCH)(NO)(H)	N(CCO)(CHN)(H)	C(CH3)(NCH)(O)	C(NCH)(NO)(H)	123.6950	0.000	1	123.6950	0.000	1	123.6950	0.000	1	125.9580	2.773	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:2:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:O-2:O-1:	N(CCO)(COO)(H)	C(CCHH)(NCH)(O)	C(NCH)(OC)(O)	N(CCO)(COO)(H)	C(CCHH)(NCH)(O)	C(NCH)(OC)(O)	127.4265	0.757	2	127.4265	0.574	2	126.2413	2.382	4	125.9580	2.773	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:2:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:O-2:O-1:	N(CCO)(COO)(H)	C(CCHN)(NCH)(O)	C(NCH)(OC)(O)	N(CCO)(COO)(H)	C(CCHN)(NCH)(O)	C(NCH)(OC)(O)	125.0560	0.976	2	125.0560	0.952	2	126.2413	2.382	4	125.9580	2.773	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:2:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:S-2:O-1:	N(CCO)(COS)(H)	C(CH3)(NCH)(O)	C(NCH)(SC)(O)	N(CCO)(COS)(H)	C(CH3)(NCH)(O)	C(NCH)(SC)(O)	127.0880	0.000	1	127.0880	0.000	1	127.0880	0.000	1	125.9580	2.773	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:2:2:	C-3:C-3:H-1:	C[5]-4:N-3:O-1:	N-3:N-2:N-2:	N(CC[5]O)(CNN)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C(NCH)(NC)2	N(CC[5]O)(CNN)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C(NCH)(NC)2	127.2210	0.000	1	127.2210	0.000	1	127.2210	0.000	1	127.2210	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:2:3:	C-3:C-3:H-1:	C[5]-4:N-3:O-1:	N-3:N-2:N-3:	N(CC[5]O)(CNN)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C(NC[6a]H)(NC[6a])(NCH)	N(CC[5]O)(CNN)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C(NC[6a]H)(NC[6a])(NCH)	129.6110	0.000	1	129.6110	0.000	1	129.6110	0.000	1	129.6110	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	C-3:N-3:H-1:	N(CCH)(CCO)(H)	C(CC3)(NCH)(O)	C(CCC)(NCH)(H)	N(CCH)(CCO)(H)	C(CC3)(NCH)(O)	C(CCC)(NCH)(H)	122.4780	0.000	1	122.4780	0.000	1	122.5876	0.867	12	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	C-3:N-3:H-1:	N(CCH)(CCO)(H)	C(CC3)(NCH)(O)	C(CCH)(NCH)(H)	N(CCH)(CCO)(H)	C(CC3)(NCH)(O)	C(CCH)(NCH)(H)	121.2295	0.039	2	121.2295	0.002	2	122.5876	0.867	12	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	C-3:N-3:H-1:	N(CCH)(CCO)(H)	C(CCHH)(NCH)(O)	C(CCC)(NCH)(H)	N(CCH)(CCO)(H)	C(CCHH)(NCH)(O)	C(CCC)(NCH)(H)	123.2280	0.000	1	123.2280	0.000	1	122.5876	0.867	12	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	C-3:N-3:H-1:	N(CCH)(CCO)(H)	C(CCHH)(NCH)(O)	C(CCH)(NCH)(H)	N(CCH)(CCO)(H)	C(CCHH)(NCH)(O)	C(CCH)(NCH)(H)	122.7867	0.741	3	122.7867	0.549	3	122.5876	0.867	12	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	C-3:N-3:H-1:	N(CCH)(CCO)(H)	C(CC[6a]HO)(NCH)(O)	C(CCH)(NCH)(H)	N(CCH)(CCO)(H)	C(CC[6a]HO)(NCH)(O)	C(CCH)(NCH)(H)	122.9052	0.962	5	122.9052	0.926	5	122.5876	0.867	12	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	C-3:N-3:O-1:	N(CCO)2(H)	C(CC[6a]HH)(NCH)(O)	C(CCC)(NCH)(O)	N(CCO)2(H)	C(CC[6a]HH)(NCH)(O)	C(CCC)(NCH)(O)	134.7960	0.000	1	134.7960	0.000	1	132.8295	7.734	2	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	C-3:N-3:O-1:	N(CCO)2(H)	C(CC[6a]HH)(NCH)(O)	C(CC[6a]C)(NCH)(O)	N(CCO)2(H)	C(CC[6a]HH)(NCH)(O)	C(CC[6a]C)(NCH)(O)	130.8630	0.000	1	130.8630	0.000	1	132.8295	7.734	2	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:O-1:	N(CCO)(CNO)(H)	C(CCHH)(NCH)(O)	C(NCH)(NHH)(O)	N(CCO)(CNO)(H)	C(CCHH)(NCH)(O)	C(NCH)(NHH)(O)	127.2410	0.000	1	127.2410	0.000	1	129.3792	0.865	24	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:O-1:	N(CCO)(CNO)(H)	C(CCHH)(NCH)(O)	C(NCH)2(O)	N(CCO)(CNO)(H)	C(CCHH)(NCH)(O)	C(NCH)2(O)	129.6028	0.474	13	129.6028	0.224	13	129.3792	0.865	24	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:O-1:	N(CCO)(CNO)(H)	C(CC[6]CH)(NCH)(O)	C(NCH)2(O)	N(CCO)(CNO)(H)	C(CC[6]CH)(NCH)(O)	C(NCH)2(O)	128.5065	0.900	2	128.5065	0.810	2	129.3792	0.865	24	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:O-1:	N(CCO)(CNO)(H)	C(CC[6]HH)(NCH)(O)	C(NC[6a]H)(NCH)(O)	N(CCO)(CNO)(H)	C(CC[6]HH)(NCH)(O)	C(NC[6a]H)(NCH)(O)	129.0420	0.000	1	129.0420	0.000	1	129.3792	0.865	24	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:O-1:	N(CCO)(CNO)(H)	C(CH3)(NCH)(O)	C(NCH)2(O)	N(CCO)(CNO)(H)	C(CH3)(NCH)(O)	C(NCH)2(O)	130.3377	0.303	4	130.3377	0.092	4	129.3792	0.865	24	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:O-1:	N(CCO)(CNO)(H)	C(CHHN)(NCH)(O)	C(NCH)2(O)	N(CCO)(CNO)(H)	C(CHHN)(NCH)(O)	C(NCH)2(O)	129.0805	1.305	2	129.0805	1.702	2	129.3792	0.865	24	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:O-1:	N(CCO)(CNO)(H)	C(CHHO)(NCH)(O)	C(NCH)(NHH)(O)	N(CCO)(CNO)(H)	C(CHHO)(NCH)(O)	C(NCH)(NHH)(O)	127.4550	0.000	1	127.4550	0.000	1	129.3792	0.865	24	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:S-1:	N(CCO)(CNS)(H)	C(CC3)(NCH)(O)	C(NCC)(NCH)(S)	N(CCO)(CNS)(H)	C(CC3)(NCH)(O)	C(NCC)(NCH)(S)	120.8400	0.000	1	120.8400	0.000	1	126.8093	8.768	14	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:S-1:	N(CCO)(CNS)(H)	C(CC3)(NCH)(O)	C(NCH)2(S)	N(CCO)(CNS)(H)	C(CC3)(NCH)(O)	C(NCH)2(S)	128.2260	0.000	1	128.2260	0.000	1	126.8093	8.768	14	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:S-1:	N(CCO)(CNS)(H)	C(CCHH)(NCH)(O)	C(NCC)(NCH)(S)	N(CCO)(CNS)(H)	C(CCHH)(NCH)(O)	C(NCC)(NCH)(S)	124.7795	2.303	4	124.7795	5.305	4	126.8093	8.768	14	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:S-1:	N(CCO)(CNS)(H)	C(CCHH)(NCH)(O)	C(NCH)(NHH)(S)	N(CCO)(CNS)(H)	C(CCHH)(NCH)(O)	C(NCH)(NHH)(S)	128.5820	0.000	1	128.5820	0.000	1	126.8093	8.768	14	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:S-1:	N(CCO)(CNS)(H)	C(CCHO)(NCH)(O)	C(NCH)2(S)	N(CCO)(CNS)(H)	C(CCHO)(NCH)(O)	C(NCH)2(S)	130.4280	0.000	1	130.4280	0.000	1	126.8093	8.768	14	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:S-1:	N(CCO)(CNS)(H)	C(CC[6a]2H)(NCH)(O)	C(NC[6a]H)(NCH)(S)	N(CCO)(CNS)(H)	C(CC[6a]2H)(NCH)(O)	C(NC[6a]H)(NCH)(S)	128.6367	0.399	3	128.6367	0.159	3	126.8093	8.768	14	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:S-1:	N(CCO)(CNS)(H)	C(CC[6a]CH)(NCH)(O)	C(NC[6a]H)(NCH)(S)	N(CCO)(CNS)(H)	C(CC[6a]CH)(NCH)(O)	C(NC[6a]H)(NCH)(S)	128.3480	0.000	1	128.3480	0.000	1	126.8093	8.768	14	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:S-1:	N(CCO)(CNS)(H)	C(CC[6a]HH)(NCH)(O)	C(NCC)(NCH)(S)	N(CCO)(CNS)(H)	C(CC[6a]HH)(NCH)(O)	C(NCC)(NCH)(S)	124.2030	0.000	1	124.2030	0.000	1	126.8093	8.768	14	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:S-1:	N(CCO)(CNS)(H)	C(CC[6a]HH)(NCH)(O)	C(NC[6a]H)(NCH)(S)	N(CCO)(CNS)(H)	C(CC[6a]HH)(NCH)(O)	C(NC[6a]H)(NCH)(S)	129.6750	0.000	1	129.6750	0.000	1	126.8093	8.768	14	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:S-1:	N-3:N-3:S-1:	N(CCS)(CNS)(H)	C(CCHH)(NCH)(S)	C(NCH)(NCN)(S)	N(CCS)(CNS)(H)	C(CCHH)(NCH)(S)	C(NCH)(NCN)(S)	129.7940	0.000	1	129.7940	0.000	1	129.7940	0.000	1	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[3]-4:N-3:O-1:	N-3:N-3:S-1:	N(CC[3]O)(CNS)(H)	C(C[3]C[3]2H)(NCH)(O)	C(NC[6a]H)(NCH)(S)	N(CC[3]O)(CNS)(H)	C(C[3]C[3]2H)(NCH)(O)	C(NC[6a]H)(NCH)(S)	129.6020	0.257	2	129.6020	0.066	2	129.6020	0.066	2	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[3x4,3x6]-4:N-3:O-1:	N-3:N-3:O-1:	N(CC[3x4,3x6]O)(CNO)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(O)	C(NC[6a]H)(NCH)(O)	N(CC[3x4,3x6]O)(CNO)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(O)	C(NC[6a]H)(NCH)(O)	127.8530	0.000	1	127.8530	0.000	1	127.8530	0.000	1	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[3x6]-4:N-3:O-1:	C-3:N-3:H-1:	N(CC[3x6]O)(CCH)(H)	C(C[3x6]C[6,6]3)(NCH)(O)	C(CCC)(NCH)(H)	N(CC[3x6]O)(CCH)(H)	C(C[3x6]C[6,6]3)(NCH)(O)	C(CCC)(NCH)(H)	122.8470	0.000	1	122.8470	0.000	1	122.8470	0.000	1	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[3x6]-4:N-3:O-1:	N-3:N-3:S-1:	N(CC[3x6]O)(CNS)(H)	C(C[3x6]C[6,6]3)(NCH)(O)	C(NC[6a]H)(NCH)(S)	N(CC[3x6]O)(CNS)(H)	C(C[3x6]C[6,6]3)(NCH)(O)	C(NC[6a]H)(NCH)(S)	130.1745	0.402	2	130.1745	0.162	2	130.1745	0.162	2	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[5]-4:N-3:O-1:	N-3:N-3:O-1:	N(CC[5]O)(CNO)(H)	C(C[5]C[5]S[5]H)(NCH)(O)	C(NCC)(NCH)(O)	N(CC[5]O)(CNO)(H)	C(C[5]C[5]S[5]H)(NCH)(O)	C(NCC)(NCH)(O)	128.3260	0.000	1	128.3260	0.000	1	129.2505	0.252	8	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[5]-4:N-3:O-1:	N-3:N-3:O-1:	N(CC[5]O)(CNO)(H)	C(C[5]C[5]S[5]H)(NCH)(O)	C(NCH)2(O)	N(CC[5]O)(CNO)(H)	C(C[5]C[5]S[5]H)(NCH)(O)	C(NCH)2(O)	129.3826	0.362	7	129.3826	0.131	7	129.2505	0.252	8	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[5]-4:N-3:O-1:	N-3:N-3:S-1:	N(CC[5]O)(CNS)(H)	C(C[5]C[5]2Fe)(NCH)(O)	C(NCH)2(S)	N(CC[5]O)(CNS)(H)	C(C[5]C[5]2Fe)(NCH)(O)	C(NCH)2(S)	127.0670	0.000	1	127.0670	0.000	1	128.5729	1.005	10	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[5]-4:N-3:O-1:	N-3:N-3:S-1:	N(CC[5]O)(CNS)(H)	C(C[5]C[5]2Fe)(NCH)(O)	C(NC[6]H)(NCH)(S)	N(CC[5]O)(CNS)(H)	C(C[5]C[5]2Fe)(NCH)(O)	C(NC[6]H)(NCH)(S)	128.7760	1.134	6	128.7760	1.285	6	128.5729	1.005	10	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[5]-4:N-3:O-1:	N-3:N-3:S-1:	N(CC[5]O)(CNS)(H)	C(C[5]C[5]2Fe)(NCH)(O)	C(NC[6a]H)(NCH)(S)	N(CC[5]O)(CNS)(H)	C(C[5]C[5]2Fe)(NCH)(O)	C(NC[6a]H)(NCH)(S)	128.7260	0.245	2	128.7260	0.060	2	128.5729	1.005	10	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[5]-4:N-3:O-1:	N-3:N-3:S-1:	N(CC[5]O)(CNS)(H)	C(C[5]C[5]2Fe)(NCH)(O)	C(NN[5]H)(NCH)(S)	N(CC[5]O)(CNS)(H)	C(C[5]C[5]2Fe)(NCH)(O)	C(NN[5]H)(NCH)(S)	128.5540	0.000	1	128.5540	0.000	1	128.5729	1.005	10	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[5]-4:N-3:O-1:	N[6]-3:N-3:O-1:	N(CC[5]O)(CN[6]O)(H)	C(C[5]C[5]S[5]H)(NCH)(O)	C(N[6]C[6]2)(NCH)(O)	N(CC[5]O)(CN[6]O)(H)	C(C[5]C[5]S[5]H)(NCH)(O)	C(N[6]C[6]2)(NCH)(O)	127.7260	0.000	1	127.7260	0.000	1	127.7260	0.000	1	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[6]-4:N-3:O-1:	C-3:N-3:H-1:	N(CC[6]O)(CCH)(H)	C(C[6]C[6]O[6]H)(NCH)(O)	C(CCH)(NCH)(H)	N(CC[6]O)(CCH)(H)	C(C[6]C[6]O[6]H)(NCH)(O)	C(CCH)(NCH)(H)	120.9430	0.000	1	120.9430	0.000	1	122.2920	3.640	2	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[6]-4:N-3:O-1:	C-3:N-3:H-1:	N(CC[6]O)(CCH)(H)	C(C[6]C[6]O[6]H)(NCH)(O)	C(CII)(NCH)(H)	N(CC[6]O)(CCH)(H)	C(C[6]C[6]O[6]H)(NCH)(O)	C(CII)(NCH)(H)	123.6410	0.000	1	123.6410	0.000	1	122.2920	3.640	2	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[6]-4:N-3:O-1:	N-3:N-3:S-1:	N(CC[6]O)(CNS)(H)	C(C[6]C[6]2H)(NCH)(O)	C(NC[6a]H)(NCH)(S)	N(CC[6]O)(CNS)(H)	C(C[6]C[6]2H)(NCH)(O)	C(NC[6a]H)(NCH)(S)	129.0050	0.000	1	129.0050	0.000	1	129.0050	0.000	1	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C[6]-4:N-3:O-1:	N[6]-3:N-3:S-1:	N(CC[6]O)(CN[6]S)(H)	C(C[6]C[6,6]C[6]C)(NCH)(O)	C(N[6]C[6]2)(NCH)(S)	N(CC[6]O)(CN[6]S)(H)	C(C[6]C[6,6]C[6]C)(NCH)(O)	C(N[6]C[6]2)(NCH)(S)	120.9420	0.000	1	120.9420	0.000	1	120.9420	0.000	1	127.5509	9.743	82	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:2:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:N-2:	N(CCO)(CNN)(H)	C(CCHN)(NCH)(O)	C(NCH)(NHH)(NC)	N(CCO)(CNN)(H)	C(CCHN)(NCH)(O)	C(NCH)(NHH)(NC)	127.8780	0.000	1	127.8780	0.000	1	127.8780	0.000	1	126.8370	0.483	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:2:	C-3:C-3:H-1:	C[5]-4:N-3:O-1:	N-3:N-3:N-2:	N(CC[5]O)(CNN)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C(NCH)(NHH)(NC)	N(CC[5]O)(CNN)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C(NCH)(NHH)(NC)	126.5977	0.390	3	126.5977	0.152	3	126.7755	0.228	4	126.8370	0.483	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:2:	C-3:C-3:H-1:	C[5]-4:N-3:O-1:	N-3:N-3:N-2:	N(CC[5]O)(CNN)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C(NCH)2(NC)	N(CC[5]O)(CNN)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C(NCH)2(NC)	127.3090	0.000	1	127.3090	0.000	1	126.7755	0.228	4	126.8370	0.483	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:2:	C-3:C-3:H-1:	C[6]-4:N-3:O-1:	N-3:N-3:N-2:	N(CC[6]O)(CNN)(H)	C(C[6]C[6]2C)(NCH)(O)	C(NCH)(NHH)(NH)	N(CC[6]O)(CNN)(H)	C(C[6]C[6]2C)(NCH)(O)	C(NCH)(NHH)(NH)	126.0420	0.000	1	126.0420	0.000	1	126.0420	0.000	1	126.8370	0.483	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:3:	C-3:C-3:H-1:	C-4:N-3:O-1:	C-3:C-3:N-3:	N(CCC)(CCO)(H)	C(CCHN)(NCH)(O)	C(CHO)2(NCH)	N(CCC)(CCO)(H)	C(CCHN)(NCH)(O)	C(CHO)2(NCH)	128.0080	0.000	1	128.0080	0.000	1	128.0080	0.000	1	126.5423	1.890	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:3:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:N-3:	N(CCO)(CNN)(H)	C(CC[6a]HH)(NCH)(O)	C(NCH)(NHH)2	N(CCO)(CNN)(H)	C(CC[6a]HH)(NCH)(O)	C(NCH)(NHH)2	125.8095	0.747	2	125.8095	0.559	2	125.8095	0.559	2	126.5423	1.890	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:1:	4:3:3:	C-3:C-3:H-1:	C-4:N-3:O-1:	C-4:C-3:N-3:	N(CCC)(CCO)(H)	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	C(CC3)(COO)(NCH)	N(CCC)(CCO)(H)	C(CC[5x3,5x5,20x6]HH)(NCH)(O)	C(CC3)(COO)(NCH)	122.1160	0.000	1	122.1160	0.000	1	122.1160	0.000	1	122.1160	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:2:	4:3:2:	C-3:C-3:H-1:	C-4:N-3:O-2:	C-4:N-3:O-2:	N(CCO)2(H)	C(CH3)(NCH)(OCa)	C(CH3)(NCH)(OCa)	N(CCO)2(H)	C(CH3)(NCH)(OCa)	C(CH3)(NCH)(OCa)	126.6940	0.000	1	126.6940	0.000	1	126.6940	0.000	1	126.6940	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:3:	3:2:1:	C-3:C-3:H-1:	P-4:C-3:N-3:	N-3:O-2:O-1:	N(CCP)(COO)(H)	C(PO3)(CHH)(NCH)	C(NCH)(OC)(O)	N(CCP)(COO)(H)	C(PO3)(CHH)(NCH)	C(NCH)(OC)(O)	124.2560	0.000	1	124.2560	0.000	1	124.2560	0.000	1	124.2560	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:3:	3:3:1:	C-3:C-3:H-1:	C-4:C-3:N-3:	C-3:N-3:O-1:	N(CCC)(CCO)(H)	C(CCHH)(CCH)(NCH)	C(CClC)(NCH)(O)	N(CCC)(CCO)(H)	C(CCHH)(CCH)(NCH)	C(CClC)(NCH)(O)	135.1830	0.000	1	135.1830	0.000	1	135.1830	0.000	1	133.8673	6.870	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:3:	3:3:1:	C-3:C-3:H-1:	C-4:C-3:N-3:	N-3:N-3:O-1:	N(CCC)(CNO)(H)	C(CCHH)(CCC)(NCH)	C(NCH)2(O)	N(CCC)(CNO)(H)	C(CCHH)(CCC)(NCH)	C(NCH)2(O)	133.2095	3.338	2	133.2095	11.144	2	133.2095	11.144	2	133.8673	6.870	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:3:	4:3:1:	C-3:C-3:H-1:	C-4:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CCHH)(CCH)(NCH)	C(CH3)(NCH)(O)	N(CCC)(CCO)(H)	C(CCHH)(CCH)(NCH)	C(CH3)(NCH)(O)	130.1270	0.000	1	130.1270	0.000	1	127.9896	9.799	5	127.8993	7.856	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:3:	4:3:1:	C-3:C-3:H-1:	C-4:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CC[5a]C[6a]H)(CC[6a]H)(NCH)	C(CH3)(NCH)(O)	N(CCC)(CCO)(H)	C(CC[5a]C[6a]H)(CC[6a]H)(NCH)	C(CH3)(NCH)(O)	128.2810	0.000	1	128.2810	0.000	1	127.9896	9.799	5	127.8993	7.856	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:3:	4:3:1:	C-3:C-3:H-1:	C-4:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CH3)(CCH)(NCH)	C(CH3)(NCH)(O)	N(CCC)(CCO)(H)	C(CH3)(CCH)(NCH)	C(CH3)(NCH)(O)	129.5085	0.210	2	129.5085	0.044	2	127.9896	9.799	5	127.8993	7.856	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:3:	4:3:1:	C-3:C-3:H-1:	C-4:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(H)	C(CH3)(COO)(NCH)	C(CCHN)(NCH)(O)	N(CCC)(CCO)(H)	C(CH3)(COO)(NCH)	C(CCHN)(NCH)(O)	122.5230	0.000	1	122.5230	0.000	1	127.9896	9.799	5	127.8993	7.856	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:3:	4:3:1:	C-3:C-3:H-1:	C-4:N-3:N-3:	C-4:N-3:O-1:	N(CCN)(CCO)(H)	C(CCHH)(NPtH)(NCH)	C(CH3)(NCH)(O)	N(CCN)(CCO)(H)	C(CCHH)(NPtH)(NCH)	C(CH3)(NCH)(O)	129.6480	0.000	1	129.6480	0.000	1	129.6480	0.000	1	127.8993	7.856	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:3:	4:3:1:	C-3:C-3:H-1:	P-4:C-3:N-3:	C-4:N-3:O-1:	N(CCO)(CCP)(H)	C(PO3)(CHH)(NCH)	C(CHHN)(NCH)(O)	N(CCO)(CCP)(H)	C(PO3)(CHH)(NCH)	C(CHHN)(NCH)(O)	125.6990	0.000	1	125.6990	0.000	1	125.6990	0.000	1	127.8993	7.856	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:1:	4:3:3:	4:3:3:	C-3:C-3:H-1:	C-4:N-3:N-3:	C-4:N-3:N-3:	N(CCN)2(H)	C(CCHH)(NPtH)(NCH)	C(CCHH)(NPtH)(NCH)	N(CCN)2(H)	C(CCHH)(NPtH)(NCH)	C(CCHH)(NPtH)(NCH)	128.7050	0.034	2	128.7050	0.001	2	128.7050	0.001	2	128.7050	0.001	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:2:	3:2:1:	3:2:1:	C-3:C-3:N-2:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(COO)2(NC)	C(NCN)(OC)(O)	C(NCN)(OC)(O)	N(COO)2(NC)	C(NCN)(OC)(O)	C(NCN)(OC)(O)	123.1300	2.701	2	123.1300	7.296	2	123.1300	7.296	2	123.1300	7.296	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:2:	3:3:1:	3:3:1:	C-3:C-3:C-2:	C[5a]-3:N-3:O-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)2(CC)	C(C[5a]C[5a]N[5a])(NCC)(O)	C(C[5a]C[5a]N[5a])(NCC)(O)	N(CC[5a]O)2(CC)	C(C[5a]C[5a]N[5a])(NCC)(O)	C(C[5a]C[5a]N[5a])(NCC)(O)	131.7710	0.000	1	131.7710	0.000	1	131.7710	0.000	1	126.3890	21.834	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:2:	3:3:1:	3:3:1:	C-3:C-3:O-2:	C[6a]-3:N-3:O-1:	C-3:N-3:H-1:	N(CC[6a]O)(CCH)(OC)	C(C[6a]C[6a]2)(NCO)(O)	C(CHI)(NCO)(H)	N(CC[6a]O)(CCH)(OC)	C(C[6a]C[6a]2)(NCO)(O)	C(CHI)(NCO)(H)	123.3670	0.000	1	123.3670	0.000	1	123.3670	0.000	1	126.3890	21.834	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:2:	3:3:1:	3:3:1:	C-3:C-3:O-2:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(CNO)2(OC)	C(NCO)(NHO)(O)	C(NCO)(NHO)(O)	N(CNO)2(OC)	C(NCO)(NHO)(O)	C(NCO)(NHO)(O)	124.0290	0.000	1	124.0290	0.000	1	124.0290	0.000	1	126.3890	21.834	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:2:	3:3:3:	4:3:1:	C-3:C-3:N-2:	C-3:C-3:N-3:	C-4:N-3:O-1:	N(CCC)(CCO)(NC)	C(CCS)(COO)(NCN)	C(CH3)(NCN)(O)	N(CCC)(CCO)(NC)	C(CCS)(COO)(NCN)	C(CH3)(NCN)(O)	118.7500	1.547	2	118.7500	2.394	2	118.7500	2.394	2	118.7500	2.394	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:2:	4:3:1:	3:3:1:	C-3:C-3:O-2:	C-4:N-3:O-1:	N-3:N-3:O-1:	N(CCO)(CNO)(OC)	C(CH3)(NCO)(O)	C(NCH)(NCO)(O)	N(CCO)(CNO)(OC)	C(CH3)(NCO)(O)	C(NCH)(NCO)(O)	130.1405	0.310	2	130.1405	0.096	2	130.1405	0.096	2	130.1405	0.096	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:1:1:	3:1:1:	C-3:C-3:C-3:	N-3:H-1:H-1:	N-3:H-1:H-1:	N(CHH)2(CHO)	C(NCC)(H)2	C(NCC)(H)2	N(CHH)2(CHO)	C(NCC)(H)2	C(NCC)(H)2	121.8520	0.000	1	121.8520	0.000	1	121.8520	0.000	1	119.6407	43.812	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:1:1:	3:1:1:	C-3:C-3:C-3:	N-3:H-1:O-1:	N-3:H-1:H-1:	N(CHH)2(CHO)	C(NCC)(H)(O)	C(NCC)(H)2	N(CHH)2(CHO)	C(NCC)(H)(O)	C(NCC)(H)2	118.5350	8.960	2	118.5350	80.290	2	118.5350	80.290	2	119.6407	43.812	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:2:1:	3:2:1:	C-3:C-3:C-3:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(CCC)(COO)2	C(NCC)(OC)(O)	C(NCC)(OC)(O)	N(CCC)(COO)2	C(NCC)(OC)(O)	C(NCC)(OC)(O)	120.9800	0.000	1	120.9800	0.000	1	121.8758	8.131	5	122.8376	9.676	19	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:2:1:	3:2:1:	C-3:C-3:C-3:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(CC[6a]O)(COO)2	C(NCC)(OC)(O)	C(NCC)(OC)(O)	N(CC[6a]O)(COO)2	C(NCC)(OC)(O)	C(NCC)(OC)(O)	122.0998	3.241	4	122.0998	10.507	4	121.8758	8.131	5	122.8376	9.676	19	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:2:1:	3:2:1:	C-3:C-3:N-3:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(COO)2(NCH)	C(NCN)(OC)(O)	C(NCN)(OC)(O)	N(COO)2(NCH)	C(NCN)(OC)(O)	C(NCN)(OC)(O)	121.4060	0.000	1	121.4060	0.000	1	121.4060	0.000	1	122.8376	9.676	19	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:2:1:	3:2:1:	C[6a]-3:C-3:C-3:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(C[6a]C[5a,6a]N[6a])(COO)2	C(NC[6a]C)(OC)(O)	C(NC[6a]C)(OC)(O)	N(C[6a]C[5a,6a]N[6a])(COO)2	C(NC[6a]C)(OC)(O)	C(NC[6a]C)(OC)(O)	122.5260	2.151	2	122.5260	4.627	2	123.3177	10.997	13	122.8376	9.676	19	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:2:1:	3:2:1:	C[6a]-3:C-3:C-3:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(C[6a]C[6a,6a]N[6a])(COO)2	C(NC[6a]C)(OC)(O)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a,6a]N[6a])(COO)2	C(NC[6a]C)(OC)(O)	C(NC[6a]C)(OC)(O)	124.6345	2.749	2	124.6345	7.554	2	123.3177	10.997	13	122.8376	9.676	19	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:2:1:	3:2:1:	C[6a]-3:C-3:C-3:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(COO)2	C(NC[6a]C)(OC)(O)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(COO)2	C(NC[6a]C)(OC)(O)	C(NC[6a]C)(OC)(O)	124.4772	4.257	5	124.4772	18.119	5	123.3177	10.997	13	122.8376	9.676	19	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:2:1:	3:2:1:	C[6a]-3:C-3:C-3:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(C[6a]C[6a]N[6a])(COO)2	C(NC[6a]C)(OC)(O)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]N[6a])(COO)2	C(NC[6a]C)(OC)(O)	C(NC[6a]C)(OC)(O)	119.8440	1.974	2	119.8440	3.898	2	123.3177	10.997	13	122.8376	9.676	19	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:2:1:	3:2:1:	C[6a]-3:C-3:C-3:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(C[6a]N[6a]2)(COO)2	C(NC[6a]C)(OC)(O)	C(NC[6a]C)(OC)(O)	N(C[6a]N[6a]2)(COO)2	C(NC[6a]C)(OC)(O)	C(NC[6a]C)(OC)(O)	123.3675	2.798	2	123.3675	7.829	2	123.3177	10.997	13	122.8376	9.676	19	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:2:2:	3:4:1:	C[6a]-3:C-3:C-3:	N-3:N-2:S-2:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCO)(CNS)	C(NC[6a]C)(NC[6a])(SC[6a])	C(NC[6a]C)(CC3)(O)	N(C[6a]C[6a]2)(CCO)(CNS)	C(NC[6a]C)(NC[6a])(SC[6a])	C(NC[6a]C)(CC3)(O)	128.5410	0.000	1	128.5410	0.000	1	128.5410	0.000	1	128.5410	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:1:1:	C-3:C-3:C-3:	C-3:N-3:O-1:	N-3:H-1:H-1:	N(CCC)(CCO)(CHH)	C(CNO)(NCC)(O)	C(NCC)(H)2	N(CCC)(CCO)(CHH)	C(CNO)(NCC)(O)	C(NCC)(H)2	118.8590	0.000	1	118.8590	0.000	1	118.8590	0.000	1	118.8590	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:2:1:	C-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:O-2:O-1:	N(CC[6a]O)(COO)2	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)(OC)(O)	N(CC[6a]O)(COO)2	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)(OC)(O)	118.5343	2.001	8	118.5343	4.004	8	118.5343	4.004	8	120.2211	15.248	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C-3:C-3:	C-3:N-3:H-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CCH)(COO)	C(CC[6a]Ge)(NC[6a]C)(H)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CCH)(COO)	C(CC[6a]Ge)(NC[6a]C)(H)	C(NC[6a]C)(OC)(O)	116.9790	0.000	1	116.9790	0.000	1	116.9790	0.000	1	120.2211	15.248	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(OC)(O)	124.5840	0.000	1	124.5840	0.000	1	124.5840	0.000	1	120.2211	15.248	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:O-2:S-1:	N(C[6a]C[6a]2)(CC[6a]O)(COS)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(OC)(S)	N(C[6a]C[6a]2)(CC[6a]O)(COS)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(OC)(S)	125.2880	0.000	1	125.2880	0.000	1	125.2880	0.000	1	120.2211	15.248	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C-3:C-3:	N-3:C-3:H-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CCH)(COO)	C(NC[6a]C)(CC[5]C)(H)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CCH)(COO)	C(NC[6a]C)(CC[5]C)(H)	C(NC[6a]C)(OC)(O)	113.6550	0.000	1	113.6550	0.000	1	113.6550	0.000	1	120.2211	15.248	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C-3:C-3:	N-3:N-3:O-1:	N-3:N-2:O-1:	N(C[6a]C[6a]2)(CNO)2	C(NC[6a]C)(NC[6a]H)(O)	C(NC[6a]C)(NC[6a])(O)	N(C[6a]C[6a]2)(CNO)2	C(NC[6a]C)(NC[6a]H)(O)	C(NC[6a]C)(NC[6a])(O)	124.5820	0.000	1	124.5820	0.000	1	124.5820	0.000	1	120.2211	15.248	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C-3:C-3:	N-3:N-3:O-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CNO)(COO)	C(NC[6a]C)(NC[6a]H)(O)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CNO)(COO)	C(NC[6a]C)(NC[6a]H)(O)	C(NC[6a]C)(OC)(O)	124.9770	0.303	2	124.9770	0.092	2	124.9770	0.092	2	120.2211	15.248	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)2(CC[5]O)	C(C[6a]C[6a]2)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)2(CC[5]O)	C(C[6a]C[6a]2)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(O)	114.5380	0.000	1	114.5380	0.000	1	117.8376	5.677	5	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)2(CNO)	C(C[6a]C[6a]2)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)2(CNO)	C(C[6a]C[6a]2)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(O)	120.0440	0.000	1	120.0440	0.000	1	117.8376	5.677	5	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)3	C(C[6a]C[6a]2)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)3	C(C[6a]C[6a]2)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(O)	116.1120	0.000	1	116.1120	0.000	1	117.8376	5.677	5	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)3	C(C[6a]C[6a]N[6a])(NCC)(O)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)3	C(C[6a]C[6a]N[6a])(NCC)(O)	C(C[6a]C[6a]2)(NCC)(O)	119.2470	0.033	2	119.2470	0.001	2	117.8376	5.677	5	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(CC[6a]O)2(CNO)	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)2(O)	N(CC[6a]O)2(CNO)	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)2(O)	115.9245	1.479	2	115.9245	2.186	2	115.9245	2.186	2	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C-3:C-3:N-3:	C[6a]-3:N-3:O-1:	C-3:N-3:O-1:	N(CC[6a]O)(CCO)(NCC)	C(C[6a]C[6a]2)(NCN)(O)	C(COO)(NCN)(O)	N(CC[6a]O)(CCO)(NCC)	C(C[6a]C[6a]2)(NCN)(O)	C(COO)(NCN)(O)	127.3000	0.000	1	127.3000	0.000	1	127.3000	0.000	1	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CC[6a]O)	C(C[5a]C[5a]O[5a])(NC[5a]C)(O)	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CC[6a]O)	C(C[5a]C[5a]O[5a])(NC[5a]C)(O)	C(C[6a]C[6a]2)(NC[5a]C)(O)	119.8630	0.000	1	119.8630	0.000	1	119.8630	0.000	1	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)2	C(C[6a]C[6a]2)(NC[5a]C)(O)	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)2	C(C[6a]C[6a]2)(NC[5a]C)(O)	C(C[6a]C[6a]2)(NC[5a]C)(O)	119.4790	0.000	1	119.4790	0.000	1	119.4790	0.000	1	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(C[6]C[6,6a]N[6])(CC[6a]O)2	C(C[6a]C[6a]2)(NC[6]C)(O)	C(C[6a]C[6a]2)(NC[6]C)(O)	N(C[6]C[6,6a]N[6])(CC[6a]O)2	C(C[6a]C[6a]2)(NC[6]C)(O)	C(C[6a]C[6a]2)(NC[6]C)(O)	119.2170	0.000	1	119.2170	0.000	1	121.6166	5.780	5	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(C[6]C[6]2)(CC[6a]O)2	C(C[6a]C[6a]2)(NC[6]C)(O)	C(C[6a]C[6a]2)(NC[6]C)(O)	N(C[6]C[6]2)(CC[6a]O)2	C(C[6a]C[6a]2)(NC[6]C)(O)	C(C[6a]C[6a]2)(NC[6]C)(O)	122.2165	2.304	4	122.2165	5.308	4	121.6166	5.780	5	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C-3:N-3:H-1:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(CCH)2	C(CC[6a]H)(NC[6a]C)(H)	C(CC[6a]H)(NC[6a]C)(H)	N(C[6a]C[6a]2)(CCH)2	C(CC[6a]H)(NC[6a]C)(H)	C(CC[6a]H)(NC[6a]C)(H)	119.1880	0.000	1	119.1880	0.000	1	119.1880	0.000	1	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C-3:N-3:O-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(NC[6a]C)(O)	C(NC[6a]C)(CCC)(O)	N(C[6a]C[6a]2)(CCO)2	C(CC[6a]C)(NC[6a]C)(O)	C(NC[6a]C)(CCC)(O)	123.5725	0.054	2	123.5725	0.003	2	123.1853	0.451	3	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C-3:N-3:O-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CCO)2	C(CC[6a]O)(NC[6a]C)(O)	C(NC[6a]C)(CCC)(O)	N(C[6a]C[6a]2)(CCO)2	C(CC[6a]O)(NC[6a]C)(O)	C(NC[6a]C)(CCC)(O)	122.4110	0.000	1	122.4110	0.000	1	123.1853	0.451	3	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6]-3:N-3:O-1:	N(C[6a]C[6,6a]C[6a])(CC[6a]O)(CC[6]O)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(C[6]C[6]2)(NC[6a]C)(O)	N(C[6a]C[6,6a]C[6a])(CC[6a]O)(CC[6]O)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(C[6]C[6]2)(NC[6a]C)(O)	125.8740	0.000	1	125.8740	0.000	1	125.8740	0.000	1	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)2	C(C[6a]C[6a,6a]C[6a])(NC[6a]C)(O)	C(C[6a]C[6a,6a]C[6a])(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)2	C(C[6a]C[6a,6a]C[6a])(NC[6a]C)(O)	C(C[6a]C[6a,6a]C[6a])(NC[6a]C)(O)	124.7655	0.887	2	124.7655	0.788	2	122.0068	11.653	13	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]O)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(C[6a]C[6a]2)(NC[6a]C)(O)	122.1616	3.903	8	122.1616	15.236	8	122.0068	11.653	13	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]N[6a])(CC[6a]O)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]N[6a])(CC[6a]O)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(C[6a]C[6a]2)(NC[6a]C)(O)	120.1010	1.028	2	120.1010	1.057	2	122.0068	11.653	13	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(C[6a]N[6a]2)(CC[6a]O)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]N[6a]2)(CC[6a]O)2	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(C[6a]C[6a]2)(NC[6a]C)(O)	119.0630	0.000	1	119.0630	0.000	1	122.0068	11.653	13	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:S-1:	N(C[6a]C[6a]2)(CC[6a]O)(CC[6a]S)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(C[6a]C[6a]2)(NC[6a]C)(S)	N(C[6a]C[6a]2)(CC[6a]O)(CC[6a]S)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(C[6a]C[6a]2)(NC[6a]C)(S)	119.7330	0.000	1	119.7330	0.000	1	119.7330	0.000	1	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:C-3:O-1:	N(C[6a]C[6,6a]C[6a])(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(CCC)(O)	N(C[6a]C[6,6a]C[6a])(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(CCC)(O)	124.0960	0.000	1	124.0960	0.000	1	124.7270	0.796	2	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCO)	C(C[6a]C[6a]N[6a])(NC[6a]C)(O)	C(NC[6a]C)(CCC)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCO)	C(C[6a]C[6a]N[6a])(NC[6a]C)(O)	C(NC[6a]C)(CCC)(O)	125.3580	0.000	1	125.3580	0.000	1	124.7270	0.796	2	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CNO)	C(C[6a]C[6a,6a]C[6a])(NC[6a]C)(O)	C(NC[6a]C)(NC[6a]H)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CNO)	C(C[6a]C[6a,6a]C[6a])(NC[6a]C)(O)	C(NC[6a]C)(NC[6a]H)(O)	125.9250	0.000	1	125.9250	0.000	1	125.7910	0.036	2	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CNO)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(NC[6]H)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CNO)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(NC[6]H)(O)	125.6570	0.000	1	125.6570	0.000	1	125.7910	0.036	2	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(C[6a]C[5,6a]C[6,6a])(CNO)2	C(NC[6a]C)(NC[6a]H)(O)	C(NC[6a]C)(NC[6a]H)(O)	N(C[6a]C[5,6a]C[6,6a])(CNO)2	C(NC[6a]C)(NC[6a]H)(O)	C(NC[6a]C)(NC[6a]H)(O)	124.1610	0.000	1	124.1610	0.000	1	124.5417	0.493	4	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CNO)2	C(NC[6a]C)(NC[6a]H)(O)	C(NC[6a]C)(NCC)(O)	N(C[6a]C[6a]2)(CNO)2	C(NC[6a]C)(NC[6a]H)(O)	C(NC[6a]C)(NCC)(O)	124.2340	0.000	1	124.2340	0.000	1	124.5417	0.493	4	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CNO)2	C(NC[6a]C)(NC[6a]H)(O)	C(NC[6a]C)(NC[6a]H)(O)	N(C[6a]C[6a]2)(CNO)2	C(NC[6a]C)(NC[6a]H)(O)	C(NC[6a]C)(NC[6a]H)(O)	124.8860	1.001	2	124.8860	1.003	2	124.5417	0.493	4	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	N[5]-3:C-3:C-3:	N-3:C-3:O-1:	N-3:C-3:O-1:	N(N[5]C[5]2)(CCO)2	C(NN[5]C)(CCC)(O)	C(NN[5]C)(CCC)(O)	N(N[5]C[5]2)(CCO)2	C(NN[5]C)(CCC)(O)	C(NN[5]C)(CCC)(O)	128.3690	0.562	4	128.3690	0.316	4	128.3690	0.316	4	122.3670	14.445	46	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:2:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:N-3:N-2:	N(C[6a]C[6a]2)(CC[6a]O)(CNN)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(NC[6a]H)(NS)	N(C[6a]C[6a]2)(CC[6a]O)(CNN)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(NC[6a]H)(NS)	125.5320	0.000	1	125.5320	0.000	1	125.5320	0.000	1	125.5320	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:3:	C-3:N-3:C-3:	C[6a]-3:N-3:O-1:	C-3:C-3:N-3:	N(CC[6a]O)(NC[6a]C)(CCC)	C(C[6a]C[6a]2)(NCN)(O)	C(CCH)(COO)(NCN)	N(CC[6a]O)(NC[6a]C)(CCC)	C(C[6a]C[6a]2)(NCN)(O)	C(CCH)(COO)(NCN)	123.5405	5.588	2	123.5405	31.229	2	123.5405	31.229	2	122.2153	20.883	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:3:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:C-3:C-3:	N(C[6a]C[6a]2)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(CCO)(COP)	N(C[6a]C[6a]2)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(CCO)(COP)	119.5650	0.000	1	119.5650	0.000	1	119.5650	0.000	1	122.2153	20.883	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:4:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C-3:N-3:C-4:	N(C[6a]C[6a]2)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(CC[6a]H)(NC[6a]C)(CHHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(CC[6a]H)(NC[6a]C)(CHHN)	126.3820	0.000	1	126.3820	0.000	1	126.3820	0.000	1	125.3047	0.625	4	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:4:	C[6a]-3:C-3:C-3:	N-3:N-3:H-1:	N-3:N-3:C-4:	N(C[6a]C[6a]2)(CCN)(CHN)	C(NC[6a]Pd)(NC[6a]C)(H)	C(NC[6a]C)(NPdH)(CH3)	N(C[6a]C[6a]2)(CCN)(CHN)	C(NC[6a]Pd)(NC[6a]C)(H)	C(NC[6a]C)(NPdH)(CH3)	124.9457	0.405	3	124.9457	0.164	3	124.9457	0.164	3	125.3047	0.625	4	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C-3:C-3:	C[5a]-3:N-3:O-1:	N-3:C-4:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CCO)	C(C[5a]C[5a]S[5a])(NC[5a]C)(O)	C(NC[5a]C)(CC3)(O)	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CCO)	C(C[5a]C[5a]S[5a])(NC[5a]C)(O)	C(NC[5a]C)(CC3)(O)	122.7060	0.000	1	122.7060	0.000	1	122.7060	0.000	1	123.1275	3.990	13	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:C-4:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(O)	C(NC[5a]C)(CC3)(O)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(O)	C(NC[5a]C)(CC3)(O)	121.2960	0.000	1	121.2960	0.000	1	121.2960	0.000	1	123.1275	3.990	13	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:4:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:C-4:O-1:	N(C[6a]C[6a,6a]C[6a])(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a,6a]C[6a])(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(CH3)(O)	123.6940	0.000	1	123.6940	0.000	1	123.1870	0.514	2	123.1275	3.990	13	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:4:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(CH3)(O)	122.6800	0.000	1	122.6800	0.000	1	123.1870	0.514	2	123.1275	3.990	13	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:4:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:S-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CC[6a]S)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(S)	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CC[6a]S)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(S)	C(NC[6a]C)(CCHH)(O)	121.9882	1.189	4	121.9882	1.413	4	121.9882	1.413	4	123.1275	3.990	13	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:4:1:	C[6a]-3:C-3:C-3:	N-3:C-3:H-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCH)(CCO)	C(NC[6a]C)(CCH)(H)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CCH)(CCO)	C(NC[6a]C)(CCH)(H)	C(NC[6a]C)(CH3)(O)	120.1220	0.000	1	120.1220	0.000	1	120.1220	0.000	1	123.1275	3.990	13	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:4:1:	C[6a]-3:C-3:C-3:	N-3:N-3:O-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCO)(CNO)	C(NC[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CCO)(CNO)	C(NC[6a]2)(NC[6a]C)(O)	C(NC[6a]C)(CH3)(O)	124.3880	0.000	1	124.3880	0.000	1	125.5515	0.622	4	123.1275	3.990	13	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:4:1:	C[6a]-3:C-3:C-3:	N-3:N-3:O-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCO)(CNO)	C(NC[6a]C)(NC[6a]H)(O)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CCO)(CNO)	C(NC[6a]C)(NC[6a]H)(O)	C(NC[6a]C)(CH3)(O)	125.9393	0.173	3	125.9393	0.030	3	125.5515	0.622	4	123.1275	3.990	13	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:4:3:	C[6a]-3:C-3:C-3:	N-3:N-3:H-1:	N-3:C-4:N-3:	N(C[6a]C[6a]2)(CCN)(CHN)	C(NC[6a]Pd)(NC[6a]C)(H)	C(NC[6a]C)(CCHH)(NPdH)	N(C[6a]C[6a]2)(CCN)(CHN)	C(NC[6a]Pd)(NC[6a]C)(H)	C(NC[6a]C)(CCHH)(NPdH)	124.3437	0.577	3	124.3437	0.332	3	124.3437	0.332	3	124.3437	0.332	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:1:	4:3:1:	C-3:C-3:N-3:	C[6a]-3:N-3:O-1:	C-4:N-3:O-1:	N(CC[6a]O)(CCO)(NCC)	C(C[6a]C[6a]2)(NCN)(O)	C(CCHO)(NCN)(O)	N(CC[6a]O)(CCO)(NCC)	C(C[6a]C[6a]2)(NCN)(O)	C(CCHO)(NCN)(O)	127.4335	0.274	4	127.4335	0.075	4	127.4335	0.075	4	127.4335	0.075	4	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:C-3:	N-3:C-3:C-2:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CCC)(COO)	C(NC[6a]C)(CHH)(CC)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CCC)(COO)	C(NC[6a]C)(CHH)(CC)	C(NC[6a]C)(OC)(O)	124.1320	0.000	1	124.1320	0.000	1	124.1320	0.000	1	124.1320	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:2:	3:3:1:	C[6]-3:C-3:C-3:	C[6a]-3:N-3:N-2:	C[6a]-3:N-3:O-1:	N(C[6]C[6]2)(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]N[6a])(NC[6]C)(NC[6])	C(C[6a]C[6a]N[6a])(NC[6]C)(O)	N(C[6]C[6]2)(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]N[6a])(NC[6]C)(NC[6])	C(C[6a]C[6a]N[6a])(NC[6]C)(O)	128.9480	0.000	1	128.9480	0.000	1	128.9480	0.000	1	120.0563	14.652	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:2:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:N-2:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(CC[6a]N)(CCH)	C(C[6a]C[6a]2)(NC[6a]C)(NC[6a])	C(CC[6a]H)(NC[6a]C)(H)	N(C[6a]C[6a]2)(CC[6a]N)(CCH)	C(C[6a]C[6a]2)(NC[6a]C)(NC[6a])	C(CC[6a]H)(NC[6a]C)(H)	119.7600	0.000	1	119.7600	0.000	1	119.7600	0.000	1	120.0563	14.652	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:2:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:N-2:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(NC)	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(NC)	C(C[6a]C[6a]2)(NC[6a]C)(O)	123.6160	0.000	1	123.6160	0.000	1	120.2290	22.944	2	120.0563	14.652	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:2:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:N-2:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(NC[6a])	C(C[6a]C[6a]2)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]N)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(NC[6a])	C(C[6a]C[6a]2)(NC[6a]C)(O)	116.8420	0.000	1	116.8420	0.000	1	120.2290	22.944	2	120.0563	14.652	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:2:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:N-2:	C[6a]-3:N-3:S-1:	N(C[6a]C[6a]2)(CC[6a]N)(CC[6a]S)	C(C[6a]C[6a]2)(NC[6a]C)(NC[6a])	C(C[6a]C[6a]2)(NC[6a]C)(S)	N(C[6a]C[6a]2)(CC[6a]N)(CC[6a]S)	C(C[6a]C[6a]2)(NC[6a]C)(NC[6a])	C(C[6a]C[6a]2)(NC[6a]C)(S)	120.4605	1.672	2	120.4605	2.797	2	120.4605	2.797	2	120.0563	14.652	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:2:	3:3:1:	C[6a]-3:C-3:C-3:	N[6]-3:N-3:N-2:	N[6]-3:N-3:S-1:	N(C[6a]C[6a]2)(CN[6]N)(CN[6]S)	C(N[6]C[6]2)(NC[6a]C)(NC[6a])	C(N[6]C[6]2)(NC[6a]C)(S)	N(C[6a]C[6a]2)(CN[6]N)(CN[6]S)	C(N[6]C[6]2)(NC[6a]C)(NC[6a])	C(N[6]C[6]2)(NC[6a]C)(S)	117.6190	0.971	4	117.6190	0.943	4	117.6190	0.943	4	120.0563	14.652	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:2:	3:3:3:	C[6a]-3:C-3:C-3:	N-3:N-3:N-2:	N-3:N-3:N-3:	N(C[6a]C[6a]2)(CNN)2	C(NC[6a]Al)(NC[6a]C)(NC[6a])	C(NC[6a]Al)(NC[6a]C)(NCC)	N(C[6a]C[6a]2)(CNN)2	C(NC[6a]Al)(NC[6a]C)(NC[6a])	C(NC[6a]Al)(NC[6a]C)(NCC)	123.7000	0.000	1	123.7000	0.000	1	123.7000	0.000	1	123.7000	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:2:1:	C-3:C-3:C-3:	C-3:C-3:N-3:	N-3:O-2:O-1:	N(CCC)(COO)2	C(CHH)(COO)(NCC)	C(NCC)(OC)(O)	N(CCC)(COO)2	C(CHH)(COO)(NCC)	C(NCC)(OC)(O)	119.3200	0.911	2	119.3200	0.829	2	119.3200	0.829	2	122.3958	8.008	11	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:2:1:	C-3:C-3:N-3:	C-3:N-3:N-3:	N-3:O-2:O-1:	N(CCN)(COO)(NCC)	C(CC[6a]H)(NCN)(NOO)	C(NCN)(OC)(O)	N(CCN)(COO)(NCC)	C(CC[6a]H)(NCN)(NOO)	C(NCN)(OC)(O)	121.7080	5.241	2	121.7080	27.469	2	123.2398	12.301	4	122.3958	8.008	11	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:2:1:	C-3:C-3:N-3:	C-3:N-3:N-3:	N-3:O-2:O-1:	N(CCN)(COO)(NCH)	C(CC[5a]H)(NCN)(NOO)	C(NCN)(OC)(O)	N(CCN)(COO)(NCH)	C(CC[5a]H)(NCN)(NOO)	C(NCN)(OC)(O)	124.6130	0.000	1	124.6130	0.000	1	123.2398	12.301	4	122.3958	8.008	11	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:2:1:	C-3:C-3:N-3:	C-3:N-3:N-3:	N-3:O-2:O-1:	N(CCN)(COO)(NCH)	C(CC[6]H)(NCN)(NOO)	C(NCN)(OC)(O)	N(CCN)(COO)(NCH)	C(CC[6]H)(NCN)(NOO)	C(NCN)(OC)(O)	124.9300	0.000	1	124.9300	0.000	1	123.2398	12.301	4	122.3958	8.008	11	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:2:1:	C-3:C-3:N-3:	C[5]-3:C[6a]-3:N-3:	N-3:O-2:O-1:	N(CC[6a]C[5])(COO)(NCH)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(NCN)	C(NCN)(OC)(O)	N(CC[6a]C[5])(COO)(NCH)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(NCN)	C(NCN)(OC)(O)	124.8775	0.886	2	124.8775	0.785	2	124.8775	0.785	2	122.3958	8.008	11	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:2:1:	C[6a]-3:C-3:C-3:	C[5a]-3:N-3:C-3:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CC[5a]C)(COO)	C(C[5a]C[5a]O[5a])(NC[6a]C)(CHH)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CC[5a]C)(COO)	C(C[5a]C[5a]O[5a])(NC[6a]C)(CHH)	C(NC[6a]C)(OC)(O)	120.9680	0.000	1	120.9680	0.000	1	120.9680	0.000	1	122.3958	8.008	11	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:2:1:	C[6a]-3:C-3:C-3:	C[5a]-3:N[6]-3:N-3:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CC[5a]N[6])(COO)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CC[5a]N[6])(COO)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	C(NC[6a]C)(OC)(O)	120.4120	0.000	1	120.4120	0.000	1	120.4120	0.000	1	122.3958	8.008	11	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:2:1:	C[6a]-3:C-3:C-3:	N[6]-3:N-3:C-3:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CN[6]C)(COO)	C(N[6]C[6]2)(NC[6a]C)(CII)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CN[6]C)(COO)	C(N[6]C[6]2)(NC[6a]C)(CII)	C(NC[6a]C)(OC)(O)	123.6200	0.000	1	123.6200	0.000	1	123.6200	0.000	1	122.3958	8.008	11	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:2:4:	C[6a]-3:C-3:C-3:	C[5a]-3:N-3:C-3:	N-3:N-2:C-4:	N(C[6a]C[6a]2)(CC[5a]C)(CCN)	C(C[5a]C[5a]2)(NC[6a]C)(CHH)	C(NC[6a]C)(NC[6a])(CH3)	N(C[6a]C[6a]2)(CC[5a]C)(CCN)	C(C[5a]C[5a]2)(NC[6a]C)(CHH)	C(NC[6a]C)(NC[6a])(CH3)	124.0540	0.000	1	124.0540	0.000	1	124.0540	0.000	1	124.0540	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:C-3:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]C)(CNO)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)	C(NC[6a]C)2(O)	N(C[6a]C[6a]2)(CC[6a]C)(CNO)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)	C(NC[6a]C)2(O)	121.5170	0.000	1	121.5170	0.000	1	121.5170	0.000	1	121.5170	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:3:2:	C[6a]-3:C-3:C-3:	N-3:N-3:N-3:	N-3:N-3:N-2:	N(C[6a]C[6a]2)(CNN)2	C(NC[6a]C)(NPtH)(NCC)	C(NC[6a]C)2(NC)	N(C[6a]C[6a]2)(CNN)2	C(NC[6a]C)(NPtH)(NCC)	C(NC[6a]C)2(NC)	119.1235	0.610	2	119.1235	0.372	2	119.1235	0.372	2	119.1235	0.372	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:C-3:	C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(CC[6a]C)2	C(C[6a]C[6a]2)(NC[6a]C)(CHH)	C(C[6a]C[6a]2)(NC[6a]C)(CHH)	N(C[6a]C[6a]2)(CC[6a]C)2	C(C[6a]C[6a]2)(NC[6a]C)(CHH)	C(C[6a]C[6a]2)(NC[6a]C)(CHH)	118.3815	0.926	2	118.3815	0.857	2	118.3815	0.857	2	119.6422	1.248	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C-3:C-3:	N-3:N-3:N-3:	N-3:N-3:N-3:	N(C[6a]C[6a]2)(CNN)2	C(NC[6a]Pt)(NC[6a]C)(NHH)	C(NC[6a]C)(NPtH)(NCC)	N(C[6a]C[6a]2)(CNN)2	C(NC[6a]Pt)(NC[6a]C)(NHH)	C(NC[6a]C)(NPtH)(NCC)	118.6420	0.857	2	118.6420	0.734	2	118.6420	0.734	2	119.6422	1.248	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C-3:C-3:	N[6]-3:N-3:N-3:	N-3:N-3:N-3:	N(C[6a]C[6a]2)(CN[6]N)(CNN)	C(N[6]C[6]2)(NC[6a]C)(NPtH)	C(NC[6a]Pt)(NC[6a]C)(NHH)	N(C[6a]C[6a]2)(CN[6]N)(CNN)	C(N[6]C[6]2)(NC[6a]C)(NPtH)	C(NC[6a]Pt)(NC[6a]C)(NHH)	120.0533	0.941	11	120.0533	0.885	11	120.0533	0.885	11	119.6422	1.248	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:C-3:C-3:	N-3:C-3:C-3:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCC)(CCO)	C(NC[6a]C)(CCH)(COO)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CCC)(CCO)	C(NC[6a]C)(CCH)(COO)	C(NC[6a]C)(CH3)(O)	120.5090	0.000	1	120.5090	0.000	1	120.5090	0.000	1	120.5090	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:3:4:	3:3:3:	C[6a]-3:C-3:C-3:	N-3:N-3:C-4:	N-3:N-3:C-3:	N(C[6a]C[6a]2)(CCN)2	C(NC[6a]Al)(NC[6a]C)(CH3)	C(NC[6a]Al)(NC[6a]C)(CHH)	N(C[6a]C[6a]2)(CCN)2	C(NC[6a]Al)(NC[6a]C)(CH3)	C(NC[6a]Al)(NC[6a]C)(CHH)	129.9440	0.000	1	129.9440	0.000	1	129.9440	0.000	1	129.9440	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:2:1:	C[6a]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CCO)(COO)	C(NC[6a]C)(CCCH)(O)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CCO)(COO)	C(NC[6a]C)(CCCH)(O)	C(NC[6a]C)(OC)(O)	120.7640	0.000	1	120.7640	0.000	1	122.4675	5.804	2	122.4675	5.804	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:2:1:	C[6a]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CCO)(COO)	C(NC[6a]C)(CCHN)(O)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CCO)(COO)	C(NC[6a]C)(CCHN)(O)	C(NC[6a]C)(OC)(O)	124.1710	0.000	1	124.1710	0.000	1	122.4675	5.804	2	122.4675	5.804	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:4:1:	C[5a]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CCO)2	C(NC[5a]C)(CH3)(O)	C(NC[5a]C)(CH3)(O)	N(C[5a]C[5a]N[5a])(CCO)2	C(NC[5a]C)(CH3)(O)	C(NC[5a]C)(CH3)(O)	125.4900	0.000	1	125.4900	0.000	1	125.4900	0.000	1	125.9115	1.342	20	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:4:1:	C[6]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(C[6]C[6]2)(CCO)2	C(NC[6]C)(CCHH)(O)	C(NC[6]C)(CCHH)(O)	N(C[6]C[6]2)(CCO)2	C(NC[6]C)(CCHH)(O)	C(NC[6]C)(CCHH)(O)	126.9925	0.852	2	126.9925	0.726	2	126.9925	0.726	2	125.9115	1.342	20	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:4:1:	C[6a]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(C[6a]C[6a,6a]C[6a])(CCO)2	C(NC[6a]C)(CH3)(O)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a,6a]C[6a])(CCO)2	C(NC[6a]C)(CH3)(O)	C(NC[6a]C)(CH3)(O)	126.1520	0.000	1	126.1520	0.000	1	125.5014	0.315	11	125.9115	1.342	20	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:4:1:	C[6a]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCO)2	C(NC[6a]C)(CCHH)(O)	C(NC[6a]C)(CCHH)(O)	N(C[6a]C[6a]2)(CCO)2	C(NC[6a]C)(CCHH)(O)	C(NC[6a]C)(CCHH)(O)	125.4770	0.000	1	125.4770	0.000	1	125.5014	0.315	11	125.9115	1.342	20	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:4:1:	C[6a]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCO)2	C(NC[6a]C)(CCHS)(O)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CCO)2	C(NC[6a]C)(CCHS)(O)	C(NC[6a]C)(CH3)(O)	124.6010	0.000	1	124.6010	0.000	1	125.5014	0.315	11	125.9115	1.342	20	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:4:1:	C[6a]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(C[6a]C[6a]2)(CCO)2	C(NC[6a]C)(CH3)(O)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]2)(CCO)2	C(NC[6a]C)(CH3)(O)	C(NC[6a]C)(CH3)(O)	125.3998	0.591	5	125.3998	0.349	5	125.5014	0.315	11	125.9115	1.342	20	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:4:1:	C[6a]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(C[6a]C[6a]N[6a])(CCO)2	C(NC[6a]C)(CH3)(O)	C(NC[6a]C)(CH3)(O)	N(C[6a]C[6a]N[6a])(CCO)2	C(NC[6a]C)(CH3)(O)	C(NC[6a]C)(CH3)(O)	125.7620	0.365	3	125.7620	0.133	3	125.5014	0.315	11	125.9115	1.342	20	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:4:1:	N[5]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(N[5]C[5,6]C[5])(CCO)2	C(NN[5]C)(CH3)(O)	C(NN[5]C)(CH3)(O)	N(N[5]C[5,6]C[5])(CCO)2	C(NN[5]C)(CH3)(O)	C(NN[5]C)(CH3)(O)	123.1720	0.000	1	123.1720	0.000	1	125.6890	12.671	2	125.9115	1.342	20	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:4:1:	N[5]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(N[5]C[5]2)(CCO)2	C(NN[5]C)(CH3)(O)	C(NN[5]C)(CH3)(O)	N(N[5]C[5]2)(CCO)2	C(NN[5]C)(CH3)(O)	C(NN[5]C)(CH3)(O)	128.2060	0.000	1	128.2060	0.000	1	125.6890	12.671	2	125.9115	1.342	20	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:4:1:	N[5a]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(N[5a]C[5a]N[5a])(CCO)2	C(NN[5a]C)(CH3)(O)	C(NN[5a]C)(CH3)(O)	N(N[5a]C[5a]N[5a])(CCO)2	C(NN[5a]C)(CH3)(O)	C(NN[5a]C)(CH3)(O)	127.1180	0.000	1	127.1180	0.000	1	127.1180	0.000	1	125.9115	1.342	20	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:4:1:	N[6a]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(N[6a]C[6a]2)(CCO)2	C(NN[6a]C)(CCCH)(O)	C(NN[6a]C)(CCHO)(O)	N(N[6a]C[6a]2)(CCO)2	C(NN[6a]C)(CCCH)(O)	C(NN[6a]C)(CCHO)(O)	126.0690	0.335	2	126.0690	0.112	2	126.5813	0.844	3	125.9115	1.342	20	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:4:1:	N[6a]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(N[6a]C[6a]2)(CCO)2	C(NN[6a]C)(CCHO)(O)	C(NN[6a]C)(CH3)(O)	N(N[6a]C[6a]2)(CCO)2	C(NN[6a]C)(CCHO)(O)	C(NN[6a]C)(CH3)(O)	127.6060	0.000	1	127.6060	0.000	1	126.5813	0.844	3	125.9115	1.342	20	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:2:	3:4:2:	C[6a]-3:C-3:C-3:	N-3:C-4:N-2:	N-3:C-4:N-2:	N(C[6a]C[6a]2)(CCN)2	C(NC[6a]C)(CH3)(NRh)	C(NC[6a]C)(CH3)(NRh)	N(C[6a]C[6a]2)(CCN)2	C(NC[6a]C)(CH3)(NRh)	C(NC[6a]C)(CH3)(NRh)	126.6730	0.000	1	126.6730	0.000	1	126.6730	0.000	1	126.6730	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	3:4:3:	3:3:1:	C[6a]-3:C-3:C-3:	N-3:C-4:C-3:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CCC)(CCO)	C(NC[6a]C)(CH3)(CHS)	C(NC[6a]C)(CNO)(O)	N(C[6a]C[6a]2)(CCC)(CCO)	C(NC[6a]C)(CH3)(CHS)	C(NC[6a]C)(CNO)(O)	121.8310	0.297	2	121.8310	0.088	2	121.8310	0.088	2	121.8310	0.088	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	4:3:1:	3:3:1:	C-3:C-3:C-3:	C[5]-4:N-3:O-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)2(CC[5]O)	C(C[5]C[5]2Fe)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)2(CC[5]O)	C(C[5]C[5]2Fe)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(O)	119.0150	2.990	2	119.0150	8.938	2	119.0150	8.938	2	118.8697	4.532	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	4:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[3]-4:N-3:O-1:	N-3:N-3:O-1:	N(C[6a]C[6a]2)(CC[3]O)(CNO)	C(C[3]C[6a]C[3]S[3])(NC[6a]C)(O)	C(NC[6a]C)(NCC)(O)	N(C[6a]C[6a]2)(CC[3]O)(CNO)	C(C[3]C[6a]C[3]S[3])(NC[6a]C)(O)	C(NC[6a]C)(NCC)(O)	118.5790	0.000	1	118.5790	0.000	1	118.5790	0.000	1	118.8697	4.532	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	4:3:1:	4:3:1:	C-3:C-3:N-3:	C-4:N-3:O-1:	C-4:N-3:O-1:	N(CCO)2(NCC)	C(CH3)(NCN)(O)	C(CH3)(NCN)(O)	N(CCO)2(NCC)	C(CH3)(NCN)(O)	C(CH3)(NCN)(O)	127.7910	0.147	2	127.7910	0.022	2	126.8375	1.271	4	125.3560	10.206	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	4:3:1:	4:3:1:	C-3:C-3:N-3:	C-4:N-3:O-1:	C-4:N-3:O-1:	N(CCO)2(NCC)	C(CHHO)(NCN)(O)	C(CH3)(NCN)(O)	N(CCO)2(NCC)	C(CHHO)(NCN)(O)	C(CH3)(NCN)(O)	125.8840	0.392	2	125.8840	0.153	2	126.8375	1.271	4	125.3560	10.206	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C-3:C-3:	C[3]-4:N-3:O-1:	C[3]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[3]O)2	C(C[3]C[3]2H)(NC[6a]C)(O)	C(C[3]C[3]2H)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[3]O)2	C(C[3]C[3]2H)(NC[6a]C)(O)	C(C[3]C[3]2H)(NC[6a]C)(O)	125.6240	0.000	1	125.6240	0.000	1	125.6240	0.000	1	125.3560	10.206	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	4:3:1:	4:3:1:	C[6a]-3:C-3:C-3:	C[3]-4:N-3:O-1:	C[6]-4:N-3:O-1:	N(C[6a]C[6a]2)(CC[3]O)(CC[6]O)	C(C[3]C[6a]C[3]2)(NC[6a]C)(O)	C(C[6]C[6]O[6]H)(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[3]O)(CC[6]O)	C(C[3]C[6a]C[3]2)(NC[6a]C)(O)	C(C[6]C[6]O[6]H)(NC[6a]C)(O)	119.1620	0.000	1	119.1620	0.000	1	119.1620	0.000	1	125.3560	10.206	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	4:3:2:	3:3:2:	C[6a]-3:C-3:C-3:	C-4:N-3:N-2:	C-3:N-3:N-2:	N(C[6a]C[6a]2)(CCN)2	C(CC[6a]HH)(NC[6a]C)(NS)	C(CC[6a]P)(NC[6a]C)(NS)	N(C[6a]C[6a]2)(CCN)2	C(CC[6a]HH)(NC[6a]C)(NS)	C(CC[6a]P)(NC[6a]C)(NS)	118.4750	0.000	1	118.4750	0.000	1	118.4750	0.000	1	118.4750	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	4:3:3:	3:1:1:	C-3:C-3:C-3:	C-4:C-3:N-3:	N-3:H-1:H-1:	N(CCC)(CCO)(CHH)	C(CH3)(CCS)(NCC)	C(NCC)(H)2	N(CCC)(CCO)(CHH)	C(CH3)(CCS)(NCC)	C(NCC)(H)2	117.1900	0.000	1	117.1900	0.000	1	117.1900	0.000	1	117.1900	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:3:	4:3:3:	3:3:1:	C-3:C-3:C-3:	C-4:C-3:N-3:	C-3:N-3:O-1:	N(CCC)(CCO)(CHH)	C(CH3)(CCS)(NCC)	C(CNO)(NCC)(O)	N(CCC)(CCO)(CHH)	C(CH3)(CCS)(NCC)	C(CNO)(NCC)(O)	123.8570	0.000	1	123.8570	0.000	1	123.8570	0.000	1	123.8570	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:4:	3:3:1:	3:3:1:	C-3:C-3:C-4:	C[5a]-3:N-3:O-1:	C[5a]-3:N-3:O-1:	N(CC[5a]O)2(CCHH)	C(C[5a]C[5a]2)(NCC)(O)	C(C[5a]C[5a]2)(NCC)(O)	N(CC[5a]O)2(CCHH)	C(C[5a]C[5a]2)(NCC)(O)	C(C[5a]C[5a]2)(NCC)(O)	132.6134	0.419	8	132.6134	0.176	8	132.6134	0.176	8	129.2513	25.142	12	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:4:	3:3:1:	3:3:1:	C-3:C-3:C-4:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)2(CCHH)	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	N(CC[6a]O)2(CCHH)	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	122.0440	0.000	1	122.0440	0.000	1	122.5917	2.003	3	129.2513	25.142	12	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:4:	3:3:1:	3:3:1:	C-3:C-3:C-4:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(CC[6a]O)2(CCHH)	C(C[6a]C[6a]2)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)2(CCHH)	C(C[6a]C[6a]2)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(O)	122.8655	1.886	2	122.8655	3.556	2	122.5917	2.003	3	129.2513	25.142	12	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:4:	3:3:1:	3:3:1:	C-3:C-3:C-4:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:S-1:	N(CC[6a]O)(CC[6a]S)(CCCH)	C(C[6a]C[6a]2)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(S)	N(CC[6a]O)(CC[6a]S)(CCCH)	C(C[6a]C[6a]2)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(S)	122.3340	0.000	1	122.3340	0.000	1	122.3340	0.000	1	129.2513	25.142	12	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:4:	3:3:3:	3:3:1:	C-3:C-3:C-4:	C[6a]-3:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]C)(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(CCH)(NCC)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]C)(CC[6a]O)(CC3)	C(C[6a]C[6a]2)(CCH)(NCC)	C(C[6a]C[6a]2)(NCC)(O)	120.2623	1.400	3	120.2623	1.959	3	121.8163	3.959	6	121.8163	3.959	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:4:	3:3:3:	3:3:1:	C-3:C-3:C-4:	C[6a]-3:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]C)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCH)(NCC)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]C)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CCH)(NCC)	C(C[6a]C[6a]2)(NCC)(O)	124.3130	0.000	1	124.3130	0.000	1	121.8163	3.959	6	121.8163	3.959	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:4:	3:3:3:	3:3:1:	C-3:C-3:C-4:	C[6a]-3:C-3:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]C)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(CHN)(NCC)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]C)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(CHN)(NCC)	C(C[6a]C[6a]2)(NCC)(O)	122.8990	0.236	2	122.8990	0.056	2	121.8163	3.959	6	121.8163	3.959	6	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:4:	3:3:3:	3:3:3:	C-3:C-3:C-4:	C[6a]-3:N-3:N-3:	C[6a]-3:N-3:N-3:	N(CC[6a]N)2(CH3)	C(C[6a]C[6a]2)(NC[6a]Pt)(NCC)	C(C[6a]C[6a]2)(NPtH)(NCC)	N(CC[6a]N)2(CH3)	C(C[6a]C[6a]2)(NC[6a]Pt)(NCC)	C(C[6a]C[6a]2)(NPtH)(NCC)	124.8680	0.095	2	124.8680	0.009	2	124.8680	0.009	2	124.8680	0.009	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:4:	3:4:3:	3:3:1:	C-3:C-3:C-4:	C[6a]-3:P-4:N-3:	C[6a]-3:N-3:O-1:	N(CC[6a]O)(CC[6a]P)(CH3)	C(C[6a]C[6a]2)(PC[6a]3)(NCC)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]O)(CC[6a]P)(CH3)	C(C[6a]C[6a]2)(PC[6a]3)(NCC)	C(C[6a]C[6a]2)(NCC)(O)	123.8860	0.000	1	123.8860	0.000	1	123.8860	0.000	1	123.8860	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:4:	4:3:1:	4:3:1:	C-3:C-3:C-4:	C[3x4,3x6]-4:N-3:O-1:	C[3x4,3x6]-4:N-3:O-1:	N(CC[3x4,3x6]O)2(CCHH)	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	N(CC[3x4,3x6]O)2(CCHH)	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	C(C[3x4,3x6]C[3x4,3x6]3)(NCC)(O)	121.9320	0.000	1	121.9320	0.000	1	121.9320	0.000	1	124.6435	14.704	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:3:4:	4:3:1:	4:3:1:	C-3:C-3:C-4:	C[6]-4:N-3:O-1:	C[6]-4:N-3:O-1:	N(CC[6]O)2(CCHH)	C(C[6]C[6]2H)(NCC)(O)	C(C[6]C[6]2H)(NCC)(O)	N(CC[6]O)2(CCHH)	C(C[6]C[6]2H)(NCC)(O)	C(C[6]C[6]2H)(NCC)(O)	127.3550	0.000	1	127.3550	0.000	1	127.3550	0.000	1	124.6435	14.704	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	2:3:2:	3:1:1:	C-3:C-4:C-3:	Se-2:N-3:N-2:	N-3:H-1:H-1:	N(CSeN)(CH3)(CHH)	C(SeBr)(NCC)(NH)	C(NCC)(H)2	N(CSeN)(CH3)(CHH)	C(SeBr)(NCC)(NH)	C(NCC)(H)2	119.7140	0.000	1	119.7140	0.000	1	119.7140	0.000	1	119.7140	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	3:1:1:	C-3:C-4:C-3:	C[5a]-3:N-3:O-1:	N-3:H-1:H-1:	N(CC[5a]O)(CH3)(CHH)	C(C[5a]C[5a,6a]N[5a])(NCC)(O)	C(NCC)(H)2	N(CC[5a]O)(CH3)(CHH)	C(C[5a]C[5a,6a]N[5a])(NCC)(O)	C(NCC)(H)2	124.6800	0.000	1	124.6800	0.000	1	124.6800	0.000	1	124.6800	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	3:2:1:	C-3:C-4:C-3:	C[5a]-3:N-3:O-1:	N-3:O-2:O-1:	N(CC[5a]O)(CCHH)(COO)	C(C[5a]C[5a]N[5a])(NCC)(O)	C(NCC)(OC)(O)	N(CC[5a]O)(CCHH)(COO)	C(C[5a]C[5a]N[5a])(NCC)(O)	C(NCC)(OC)(O)	120.6150	0.000	1	120.6150	0.000	1	120.6150	0.000	1	121.1090	0.488	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	3:2:1:	C-3:C-4:C-3:	C[6a]-3:N-3:O-1:	N-3:O-2:O-1:	N(CC[6a]O)(CCCH)(COO)	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)(OC)(O)	N(CC[6a]O)(CCCH)(COO)	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)(OC)(O)	121.6030	0.000	1	121.6030	0.000	1	121.6030	0.000	1	121.1090	0.488	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	3:3:1:	C-3:C-4:C-3:	C[6a]-3:N-3:O-1:	C-3:N-3:H-1:	N(CC[6a]O)(CCCH)(CCH)	C(C[6a]C[6a]2)(NCC)(O)	C(CC[6a]2)(NCC)(H)	N(CC[6a]O)(CCCH)(CCH)	C(C[6a]C[6a]2)(NCC)(O)	C(CC[6a]2)(NCC)(H)	124.5000	0.000	1	124.5000	0.000	1	124.5000	0.000	1	123.3766	4.717	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	3:3:1:	C-3:C-4:C-3:	C[6a]-3:N-3:O-1:	C-3:N-3:O-1:	N(CC[6a]O)(CC3)(CCO)	C(C[6a]C[5a,6a]C[6a])(NCC)(O)	C(CC[5a]C)(NCC)(O)	N(CC[6a]O)(CC3)(CCO)	C(C[6a]C[5a,6a]C[6a])(NCC)(O)	C(CC[5a]C)(NCC)(O)	120.7050	0.000	1	120.7050	0.000	1	123.5835	16.572	2	123.3766	4.717	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	3:3:1:	C-3:C-4:C-3:	C[6a]-3:N-3:O-1:	C-3:N-3:O-1:	N(CC[6a]O)(CH3)(CCO)	C(C[6a]C[6a]2)(NCC)(O)	C(CC[6a]C)(NCC)(O)	N(CC[6a]O)(CH3)(CCO)	C(C[6a]C[6a]2)(NCC)(O)	C(CC[6a]C)(NCC)(O)	126.4620	0.000	1	126.4620	0.000	1	123.5835	16.572	2	123.3766	4.717	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	3:3:1:	C-3:C-4:C-3:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(CC[6a]O)(CCCH)(CNO)	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)(NCH)(O)	N(CC[6a]O)(CCCH)(CNO)	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)(NCH)(O)	123.5890	0.000	1	123.5890	0.000	1	124.5035	1.673	2	123.3766	4.717	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	3:3:1:	C-3:C-4:C-3:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(CC[6a]O)(CCHH)(CNO)	C(C[6a]C[6a]2)(NCC)(O)	C(NC[6a]H)(NCC)(O)	N(CC[6a]O)(CCHH)(CNO)	C(C[6a]C[6a]2)(NCC)(O)	C(NC[6a]H)(NCC)(O)	125.4180	0.000	1	125.4180	0.000	1	124.5035	1.673	2	123.3766	4.717	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	3:3:1:	C-3:C-4:C-3:	C[6a]-3:N-3:S-1:	C-3:N-3:H-1:	N(CC[6a]S)(CCCH)(CCH)	C(C[6a]C[6a]2)(NCC)(S)	C(CC[6a]C)(NCC)(H)	N(CC[6a]S)(CCCH)(CCH)	C(C[6a]C[6a]2)(NCC)(S)	C(CC[6a]C)(NCC)(H)	121.1315	0.564	2	121.1315	0.318	2	122.1130	3.049	3	123.3766	4.717	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	3:3:1:	C-3:C-4:C-3:	C[6a]-3:N-3:S-1:	C-3:N-3:H-1:	N(CC[6a]S)(CH3)(CCH)	C(C[6a]C[6a]2)(NCC)(S)	C(CC[6a]C)(NCC)(H)	N(CC[6a]S)(CH3)(CCH)	C(C[6a]C[6a]2)(NCC)(S)	C(CC[6a]C)(NCC)(H)	124.0760	0.000	1	124.0760	0.000	1	122.1130	3.049	3	123.3766	4.717	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	3:3:2:	C-3:C-4:C-3:	C[6a]-3:N-3:O-1:	N-3:N-3:N-2:	N(CC[6a]O)(CCCH)(CNN)	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)(NCH)(NS)	N(CC[6a]O)(CCCH)(CNN)	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)(NCH)(NS)	125.0730	0.000	1	125.0730	0.000	1	124.7345	0.229	2	124.7345	0.229	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	3:3:2:	C-3:C-4:C-3:	C[6a]-3:N-3:O-1:	N-3:N-3:N-2:	N(CC[6a]O)(CCHH)(CNN)	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)(NCH)(NS)	N(CC[6a]O)(CCHH)(CNN)	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)(NCH)(NS)	124.3960	0.000	1	124.3960	0.000	1	124.7345	0.229	2	124.7345	0.229	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	4:3:1:	C-3:C-4:C-3:	C[5a]-3:N-3:O-1:	C-4:N-3:O-1:	N(CC[5a]O)(CC3)(CCO)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C(CH3)(NCC)(O)	N(CC[5a]O)(CC3)(CCO)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C(CH3)(NCC)(O)	118.9510	0.000	1	118.9510	0.000	1	119.0533	1.373	3	120.7966	6.730	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	4:3:1:	C-3:C-4:C-3:	C[5a]-3:N-3:O-1:	C-4:N-3:O-1:	N(CC[5a]O)(CC3)(CCO)	C(C[5a]C[5a]2)(NCC)(O)	C(CH3)(NCC)(O)	N(CC[5a]O)(CC3)(CCO)	C(C[5a]C[5a]2)(NCC)(O)	C(CH3)(NCC)(O)	117.9360	0.000	1	117.9360	0.000	1	119.0533	1.373	3	120.7966	6.730	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	4:3:1:	C-3:C-4:C-3:	C[5a]-3:N-3:O-1:	C-4:N-3:O-1:	N(CC[5a]O)(CCHH)(CCO)	C(C[5a]C[5a]O[5a])(NCC)(O)	C(CCHH)(NCC)(O)	N(CC[5a]O)(CCHH)(CCO)	C(C[5a]C[5a]O[5a])(NCC)(O)	C(CCHH)(NCC)(O)	120.2730	0.000	1	120.2730	0.000	1	119.0533	1.373	3	120.7966	6.730	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	4:3:1:	C-3:C-4:C-3:	C[6a]-3:N-3:O-1:	C-4:N-3:H-1:	N(CC[6a]O)(CCHH)(CCH)	C(C[6a]C[6a]2)(NCC)(O)	C(CHHO)(NCC)(H)	N(CC[6a]O)(CCHH)(CCH)	C(C[6a]C[6a]2)(NCC)(O)	C(CHHO)(NCC)(H)	119.9130	0.000	1	119.9130	0.000	1	119.9130	0.000	1	120.7966	6.730	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	4:3:1:	C-3:C-4:C-3:	C[6a]-3:N-3:O-1:	C-4:N-3:O-1:	N(CC[6a]O)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(O)	C(CCHH)(NCC)(O)	N(CC[6a]O)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(O)	C(CCHH)(NCC)(O)	123.0210	0.000	1	123.0210	0.000	1	122.3250	8.374	4	120.7966	6.730	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	4:3:1:	C-3:C-4:C-3:	C[6a]-3:N-3:O-1:	C-4:N-3:O-1:	N(CC[6a]O)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(O)	C(CClCH)(NCC)(O)	N(CC[6a]O)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(O)	C(CClCH)(NCC)(O)	120.7010	0.000	1	120.7010	0.000	1	122.3250	8.374	4	120.7966	6.730	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:1:	4:3:1:	C-3:C-4:C-3:	C[6a]-3:N-3:O-1:	C-4:N-3:O-1:	N(CC[6a]O)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(O)	C(CH3)(NCC)(O)	N(CC[6a]O)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(O)	C(CH3)(NCC)(O)	122.7890	4.644	2	122.7890	21.569	2	122.3250	8.374	4	120.7966	6.730	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:3:	3:2:1:	C-3:C-4:C-3:	C[6a]-3:C-3:N-3:	N-3:O-2:O-1:	N(CC[6a]C)(CH3)(COO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(NCC)(OC)(O)	N(CC[6a]C)(CH3)(COO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(NCC)(OC)(O)	122.4850	0.597	2	122.4850	0.356	2	122.4850	0.356	2	122.4850	0.356	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:3:	3:3:1:	C-3:C-4:C-3:	C[6a]-3:C-3:N-3:	C-3:N-3:H-1:	N(CC[6a]C)(CCHH)(CCH)	C(C[6a]C[6a]2)(CCH)(NCC)	C(CCC)(NCC)(H)	N(CC[6a]C)(CCHH)(CCH)	C(C[6a]C[6a]2)(CCH)(NCC)	C(CCC)(NCC)(H)	120.5110	0.000	1	120.5110	0.000	1	120.5110	0.000	1	122.3913	2.655	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:3:	3:3:1:	C-3:C-4:C-3:	C[6a]-3:C-3:N-3:	C-3:N-3:O-1:	N(CC[6a]C)(CCHH)(CCO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(CCC)(NCC)(O)	N(CC[6a]C)(CCHH)(CCO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(CCC)(NCC)(O)	123.3870	0.000	1	123.3870	0.000	1	123.3870	0.000	1	122.3913	2.655	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:3:	3:3:1:	C-3:C-4:C-3:	C[6a]-3:C-3:N-3:	N-3:N-3:O-1:	N(CC[6a]C)(CH3)(CNO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(NC[6a]C)(NCC)(O)	N(CC[6a]C)(CH3)(CNO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(NC[6a]C)(NCC)(O)	123.2760	0.000	1	123.2760	0.000	1	123.2760	0.000	1	122.3913	2.655	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:3:	4:3:1:	C-3:C-4:C-3:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]C)(CCHH)(CCO)	C(C[6a]C[6a]2)(CHH)(NCC)	C(CH3)(NCC)(O)	N(CC[6a]C)(CCHH)(CCO)	C(C[6a]C[6a]2)(CHH)(NCC)	C(CH3)(NCC)(O)	125.1730	0.000	1	125.1730	0.000	1	125.0490	0.089	4	125.0490	0.089	4	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:3:	4:3:1:	C-3:C-4:C-3:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]C)(CH3)(CCO)	C(C[6a]C[6a]2)(CC[6a]Br)(NCC)	C(CC[6a]HH)(NCC)(O)	N(CC[6a]C)(CH3)(CCO)	C(C[6a]C[6a]2)(CC[6a]Br)(NCC)	C(CC[6a]HH)(NCC)(O)	124.9465	0.474	2	124.9465	0.225	2	125.0490	0.089	4	125.0490	0.089	4	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	3:3:3:	4:3:1:	C-3:C-4:C-3:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]C)(CH3)(CCO)	C(C[6a]C[6a]2)(CC[6a]H)(NCC)	C(CC[6a]HH)(NCC)(O)	N(CC[6a]C)(CH3)(CCO)	C(C[6a]C[6a]2)(CC[6a]H)(NCC)	C(CC[6a]HH)(NCC)(O)	125.1300	0.000	1	125.1300	0.000	1	125.0490	0.089	4	125.0490	0.089	4	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	4:3:1:	3:1:1:	C-3:C-4:C-3:	C[6]-4:N-3:O-1:	N-3:H-1:O-1:	N(CC[6]O)(CCHH)(CHO)	C(C[6]C[6]2H)(NCC)(O)	C(NCC)(H)(O)	N(CC[6]O)(CCHH)(CHO)	C(C[6]C[6]2H)(NCC)(O)	C(NCC)(H)(O)	125.1000	0.000	1	125.1000	0.000	1	125.1000	0.000	1	125.1000	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	3:4:3:	4:3:1:	3:3:1:	C-3:C-4:C-3:	C[6]-4:N-3:O-1:	C-3:N-3:H-1:	N(CC[6]O)(CCHH)(CCH)	C(C[6]C[6]2C)(NCC)(O)	C(CBrC)(NCC)(H)	N(CC[6]O)(CCHH)(CCH)	C(C[6]C[6]2C)(NCC)(O)	C(CBrC)(NCC)(H)	124.9070	0.000	1	124.9070	0.000	1	124.9070	0.000	1	124.9070	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	2:2:3:	3:1:1:	C-4:C-3:C-3:	N-2:N-2:N-3:	N-3:O-1:O-1:	N(CCHH)(CNN)(COO)	C(NC[5])2(NCC)	C(NCC)(O)2	N(CCHH)(CNN)(COO)	C(NC[5])2(NCC)	C(NCC)(O)2	123.9950	0.000	1	123.9950	0.000	1	123.9950	0.000	1	122.1220	7.016	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	2:2:3:	3:1:1:	C-4:C-3:C-3:	N-2:N-2:N-3:	N-3:S-1:S-1:	N(CCCH)(CNN)(CSS)	C(NC[5])2(NCC)	C(NCC)(S)2	N(CCCH)(CNN)(CSS)	C(NC[5])2(NCC)	C(NCC)(S)2	120.2490	0.000	1	120.2490	0.000	1	120.2490	0.000	1	122.1220	7.016	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	2:3:1:	2:3:1:	C-4:C-3:C-3:	N-2:N-3:H-1:	N-2:N-3:H-1:	N(CH3)(CHN)2	C(NC[6a])(NCC)(H)	C(NC[6a])(NCC)(H)	N(CH3)(CHN)2	C(NC[6a])(NCC)(H)	C(NC[6a])(NCC)(H)	119.4005	0.654	2	119.4005	0.428	2	119.4005	0.428	2	119.4005	0.428	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	2:3:2:	3:3:2:	C-4:C-3:C-3:	N-2:N-3:O-2:	N-3:N-3:C-2:	N(CCCH)(CCN)(CNO)	C(NC[6a])(NCC)(OMg)	C(NMgC)(NCC)(CC)	N(CCCH)(CCN)(CNO)	C(NC[6a])(NCC)(OMg)	C(NMgC)(NCC)(CC)	121.7410	1.616	2	121.7410	2.613	2	121.7410	2.613	2	121.7410	2.613	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	2:4:3:	2:3:3:	C-4:C-3:C-3:	N-2:C-4:N-3:	N-2:N-3:N-3:	N(CCHH)(CCN)(CNN)	C(NC[6a])(CH3)(NCC)	C(NC[6a])(NCC)(NCH)	N(CCHH)(CCN)(CNN)	C(NC[6a])(CH3)(NCC)	C(NC[6a])(NCC)(NCH)	123.9730	0.000	1	123.9730	0.000	1	123.9730	0.000	1	123.9730	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:1:1:	3:1:1:	C-4:C-3:C-3:	N-3:H-1:O-1:	N-3:H-1:H-1:	N(CH3)(CHH)(CHO)	C(NCC)(H)(O)	C(NCC)(H)2	N(CH3)(CHH)(CHO)	C(NCC)(H)(O)	C(NCC)(H)2	120.2160	4.335	3	120.2160	18.789	3	120.2160	18.789	3	120.2160	18.789	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:2:1:	3:1:1:	C-4:C-3:C-3:	N-3:O-2:H-1:	N-3:H-1:H-1:	N(CH3)(CHH)(CHO)	C(NCC)(OCu)(H)	C(NCC)(H)2	N(CH3)(CHH)(CHO)	C(NCC)(OCu)(H)	C(NCC)(H)2	129.2670	0.000	1	129.2670	0.000	1	125.3960	29.969	2	125.3960	29.969	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:2:1:	3:1:1:	C-4:C-3:C-3:	N-3:O-2:H-1:	N-3:H-1:H-1:	N(CH3)(CHH)(CHO)	C(NCC)(OFe)(H)	C(NCC)(H)2	N(CH3)(CHH)(CHO)	C(NCC)(OFe)(H)	C(NCC)(H)2	121.5250	0.000	1	121.5250	0.000	1	125.3960	29.969	2	125.3960	29.969	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:2:1:	3:2:1:	C-4:C-3:C-3:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(CCCH)(COO)2	C(NCC)(OC)(O)	C(NCC)(OC)(O)	N(CCCH)(COO)2	C(NCC)(OC)(O)	C(NCC)(OC)(O)	126.7440	0.000	1	126.7440	0.000	1	126.7440	0.000	1	124.4463	13.835	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:2:1:	3:2:1:	C[3]-4:C-3:C-3:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(C[3]C[3]2C)(COO)2	C(NC[3]C)(OC)(O)	C(NC[3]C)(OC)(O)	N(C[3]C[3]2C)(COO)2	C(NC[3]C)(OC)(O)	C(NC[3]C)(OC)(O)	120.1550	0.000	1	120.1550	0.000	1	120.1550	0.000	1	124.4463	13.835	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:2:1:	3:2:1:	C[6]-4:C-3:C-3:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(C[6]C[6]2H)(COO)2	C(NC[6]C)(OC)(O)	C(NC[6]C)(OC)(O)	N(C[6]C[6]2H)(COO)2	C(NC[6]C)(OC)(O)	C(NC[6]C)(OC)(O)	126.4400	0.000	1	126.4400	0.000	1	126.4400	0.000	1	124.4463	13.835	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:2:2:	3:2:1:	C-4:C-3:C-3:	N-3:O-2:N-2:	N-3:O-2:H-1:	N(CC3)(CHO)(CNO)	C(NCC)(OAl)(NC)	C(NCC)(OAl)(H)	N(CC3)(CHO)(CNO)	C(NCC)(OAl)(NC)	C(NCC)(OAl)(H)	119.0610	0.000	1	119.0610	0.000	1	119.0610	0.000	1	119.0610	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:1:1:	C-4:C-3:C-3:	C-3:N-3:H-1:	N-3:H-1:O-1:	N(CC[6a]HH)(CCH)(CHO)	C(CHN)(NCC)(H)	C(NCC)(H)(O)	N(CC[6a]HH)(CCH)(CHO)	C(CHN)(NCC)(H)	C(NCC)(H)(O)	123.6752	1.314	5	123.6752	1.725	5	123.6752	1.725	5	123.1981	1.833	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:1:1:	C-4:C-3:C-3:	N-3:N-3:S-1:	N-3:H-1:H-1:	N(CH3)(CHH)(CNS)	C(NC[6a]H)(NCC)(S)	C(NCC)(H)2	N(CH3)(CHH)(CNS)	C(NC[6a]H)(NCC)(S)	C(NCC)(H)2	121.7650	0.000	1	121.7650	0.000	1	121.7650	0.000	1	123.1981	1.833	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:1:1:	C[3x6]-4:C-3:C-3:	N-3:C-3:H-1:	N-3:H-1:O-1:	N(C[3x6]C[6,6]3)(CCH)(CHO)	C(NC[3x6]C)(CHN)(H)	C(NC[3x6]C)(H)(O)	N(C[3x6]C[6,6]3)(CCH)(CHO)	C(NC[3x6]C)(CHN)(H)	C(NC[3x6]C)(H)(O)	122.2460	0.000	1	122.2460	0.000	1	122.2460	0.000	1	123.1981	1.833	7	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:2:1:	C-4:C-3:C-3:	C-3:N-3:H-1:	N-3:O-2:O-1:	N(CCCH)(CCH)(COO)	C(CCH)(NCC)(H)	C(NCC)(OC)(O)	N(CCCH)(CCH)(COO)	C(CCH)(NCC)(H)	C(NCC)(OC)(O)	122.2400	0.000	1	122.2400	0.000	1	122.2400	0.000	1	123.9143	2.195	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:2:1:	C-4:C-3:C-3:	C[5a]-3:N-3:O-1:	N-3:O-2:O-1:	N(CC[3]HH)(CC[5a]O)(COO)	C(C[5a]C[5a]N[5a])(NCC)(O)	C(NCC)(OC)(O)	N(CC[3]HH)(CC[5a]O)(COO)	C(C[5a]C[5a]N[5a])(NCC)(O)	C(NCC)(OC)(O)	125.0550	0.000	1	125.0550	0.000	1	125.0550	0.000	1	123.9143	2.195	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:2:1:	C-4:C-3:C-3:	N-3:N-3:S-1:	N-3:O-2:O-1:	N(CH3)(CNS)(COO)	C(NCC)(NCH)(S)	C(NCC)(OC)(O)	N(CH3)(CNS)(COO)	C(NCC)(NCH)(S)	C(NCC)(OC)(O)	124.4480	0.000	1	124.4480	0.000	1	124.4480	0.000	1	123.9143	2.195	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C-4:C-3:C-3:	C-3:N-3:H-1:	C-3:N-3:O-1:	N(CH3)(CCH)(CCO)	C(CC[6a]H)(NCC)(H)	C(CCH)(NCC)(O)	N(CH3)(CCH)(CCO)	C(CC[6a]H)(NCC)(H)	C(CCH)(NCC)(O)	125.3390	0.027	2	125.3390	0.001	2	125.3390	0.001	2	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C-4:C-3:C-3:	C-3:N-3:H-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)(CCH)	C(CB[5,5]C[6a])(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	N(CC[6a]HH)(CC[6a]O)(CCH)	C(CB[5,5]C[6a])(NCC)(H)	C(C[6a]C[6a]2)(NCC)(O)	120.3180	0.000	1	120.3180	0.000	1	120.3180	0.000	1	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C-4:C-3:C-3:	C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CCH)(CNO)	C(CC[6a]2)(NCC)(H)	C(NC[6]C)(NCC)(O)	N(CCCH)(CCH)(CNO)	C(CC[6a]2)(NCC)(H)	C(NC[6]C)(NCC)(O)	122.7305	1.975	2	122.7305	3.900	2	123.1477	4.249	6	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C-4:C-3:C-3:	C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CCH)(CNO)	C(CC[6a]2)(NCC)(H)	C(NC[6]H)(NCC)(O)	N(CCCH)(CCH)(CNO)	C(CC[6a]2)(NCC)(H)	C(NC[6]H)(NCC)(O)	124.8810	0.198	2	124.8810	0.039	2	123.1477	4.249	6	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C-4:C-3:C-3:	C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CCH)(CNO)	C(CC[6a]2)(NCC)(H)	C(NC[6a]C)(NCC)(O)	N(CCCH)(CCH)(CNO)	C(CC[6a]2)(NCC)(H)	C(NC[6a]C)(NCC)(O)	123.7660	0.000	1	123.7660	0.000	1	123.1477	4.249	6	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C-4:C-3:C-3:	C-3:N-3:H-1:	N-3:N-3:O-1:	N(CCCH)(CCH)(CNO)	C(CC[6a]2)(NCC)(H)	C(NC[6a]H)(NCC)(O)	N(CCCH)(CCH)(CNO)	C(CC[6a]2)(NCC)(H)	C(NC[6a]H)(NCC)(O)	119.8970	0.000	1	119.8970	0.000	1	123.1477	4.249	6	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	C(C[6a]C[6a,6a]2)(NCC)(O)	N(CC[6a]CH)(CC[6a]O)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	C(C[6a]C[6a,6a]2)(NCC)(O)	123.5110	0.000	1	123.5110	0.000	1	124.0854	0.543	8	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(CC[6a]CH)(CC[6a]O)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	N(CC[6a]CH)(CC[6a]O)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	123.8130	0.236	2	123.8130	0.056	2	124.0854	0.543	8	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]O)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	C(C[6a]C[6a,6a]2)(NCC)(O)	N(CC[6a]HH)(CC[6a]O)2	C(C[6a]C[6a,6a]C[6a])(NCC)(O)	C(C[6a]C[6a,6a]2)(NCC)(O)	124.3092	0.868	5	124.3092	0.754	5	124.0854	0.543	8	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:S-1:	N(CC[6a]CH)(CC[6a]O)(CC[6a]S)	C(C[6a]C[6a]2)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(S)	N(CC[6a]CH)(CC[6a]O)(CC[6a]S)	C(C[6a]C[6a]2)(NCC)(O)	C(C[6a]C[6a]2)(NCC)(S)	122.9620	0.000	1	122.9620	0.000	1	122.9620	0.000	1	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C-4:C-3:C-3:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(CH3)(CNO)2	C(NC[6a]H)(NCC)(O)	C(NCC)(NCH)(O)	N(CH3)(CNO)2	C(NC[6a]H)(NCC)(O)	C(NCC)(NCH)(O)	124.2230	0.000	1	124.2230	0.000	1	127.5025	21.510	2	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C-4:C-3:C-3:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(CH3)(CNO)2	C(NCoC)(NCC)(O)	C(NCoC)(NCC)(O)	N(CH3)(CNO)2	C(NCoC)(NCC)(O)	C(NCoC)(NCC)(O)	130.7820	0.000	1	130.7820	0.000	1	127.5025	21.510	2	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:C-3:C-3:	N-3:C-3:H-1:	N-3:N-3:O-1:	N(C[5]C[5]O[5]H)(CCH)(CNO)	C(NC[5]C)(CHN)(H)	C(NC[5]C)(NCH)(O)	N(C[5]C[5]O[5]H)(CCH)(CNO)	C(NC[5]C)(CHN)(H)	C(NC[5]C)(NCH)(O)	123.7300	0.000	1	123.7300	0.000	1	123.7300	0.000	1	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C[6]-4:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(C[6]C[6]2H)(CC[6a]O)(CNO)	C(C[6a]C[6a]2)(NC[6]C)(O)	C(NC[6]C)(NCC)(O)	N(C[6]C[6]2H)(CC[6a]O)(CNO)	C(C[6a]C[6a]2)(NC[6]C)(O)	C(NC[6]C)(NCC)(O)	124.8300	0.000	1	124.8300	0.000	1	122.8622	1.528	11	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C[6]-4:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(C[6]C[6]2H)(CC[6a]O)(CNO)	C(C[6a]C[6a]2)(NC[6]C)(O)	C(NC[6]C)(NC[6]H)(O)	N(C[6]C[6]2H)(CC[6a]O)(CNO)	C(C[6a]C[6a]2)(NC[6]C)(O)	C(NC[6]C)(NC[6]H)(O)	122.6047	1.040	8	122.6047	1.081	8	122.8622	1.528	11	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C[6]-4:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:N-3:O-1:	N(C[6]C[6]2H)(CC[6a]O)(CNO)	C(C[6a]C[6a]N[6a])(NC[6]C)(O)	C(NC[6]C)(NC[6]H)(O)	N(C[6]C[6]2H)(CC[6a]O)(CNO)	C(C[6a]C[6a]N[6a])(NC[6]C)(O)	C(NC[6]C)(NC[6]H)(O)	122.9080	1.819	2	122.9080	3.308	2	122.8622	1.528	11	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:1:	C[6]-4:C-3:C-3:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(C[6]C[6]2H)(CNO)2	C(NC[6]C)(NC[6]H)(O)	C(NC[6]C)(NCC)(O)	N(C[6]C[6]2H)(CNO)2	C(NC[6]C)(NC[6]H)(O)	C(NC[6]C)(NCC)(O)	115.0110	0.000	1	115.0110	0.000	1	115.0110	0.000	1	123.3563	5.952	33	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:2:	C[6]-4:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:N-3:N-2:	N(C[6]C[6]2H)(CC[6a]O)(CNN)	C(C[6a]C[6a]2)(NC[6]C)(O)	C(NC[6]C)(NC[6]H)(NS)	N(C[6]C[6]2H)(CC[6a]O)(CNN)	C(C[6a]C[6a]2)(NC[6]C)(O)	C(NC[6]C)(NC[6]H)(NS)	122.3142	0.907	5	122.3142	0.823	5	122.3142	0.823	5	122.3142	0.823	5	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:3:	C-4:C-3:C-3:	C[6a]-3:N-3:O-1:	C-3:C-3:N-3:	N(CC[6a]HH)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NCC)(O)	C(CC[6a]O)(CNO)(NCC)	N(CC[6a]HH)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NCC)(O)	C(CC[6a]O)(CNO)(NCC)	122.1100	0.000	1	122.1100	0.000	1	122.1100	0.000	1	123.7065	5.098	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:3:3:	C-4:C-3:C-3:	N-3:N-3:O-1:	N-3:N-3:N-3:	N(CH3)(CNN)(CNO)	C(NC[6a]2)(NCC)(O)	C(NCC)3	N(CH3)(CNN)(CNO)	C(NC[6a]2)(NCC)(O)	C(NCC)3	125.3030	0.000	1	125.3030	0.000	1	125.3030	0.000	1	123.7065	5.098	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:4:1:	C[6]-4:C-3:C-3:	N-3:C-3:O-1:	N-3:C-4:O-1:	N(C[6]C[6]2H)(CCO)2	C(NC[6]C)(CCH)(O)	C(NC[6]C)(CH3)(O)	N(C[6]C[6]2H)(CCO)2	C(NC[6]C)(CCH)(O)	C(NC[6]C)(CH3)(O)	119.7360	0.000	1	119.7360	0.000	1	119.7360	0.000	1	122.4910	2.886	5	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:4:1:	C[6]-4:C-3:C-3:	N-3:N-3:O-1:	N-3:C-4:O-1:	N(C[6]C[6]2H)(CCO)(CNO)	C(NC[6]C)(NC[6]H)(O)	C(NC[6]C)(CCHH)(O)	N(C[6]C[6]2H)(CCO)(CNO)	C(NC[6]C)(NC[6]H)(O)	C(NC[6]C)(CCHH)(O)	123.4607	0.744	3	123.4607	0.554	3	123.1797	0.685	4	122.4910	2.886	5	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	3:4:1:	C[6]-4:C-3:C-3:	N-3:N-3:O-1:	N-3:C-4:O-1:	N(C[6]C[6]2H)(CCO)(CNO)	C(NC[6]C)(NC[6]H)(O)	C(NC[6]C)(CH3)(O)	N(C[6]C[6]2H)(CCO)(CNO)	C(NC[6]C)(NC[6]H)(O)	C(NC[6]C)(CH3)(O)	122.3370	0.000	1	122.3370	0.000	1	123.1797	0.685	4	122.4910	2.886	5	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	4:3:1:	C-4:C-3:C-3:	C-3:N-3:H-1:	C-4:N-3:O-1:	N(CCCH)(CCH)(CCO)	C(CCC)(NCC)(H)	C(CH3)(NCC)(O)	N(CCCH)(CCH)(CCO)	C(CCC)(NCC)(H)	C(CH3)(NCC)(O)	120.7160	0.000	1	120.7160	0.000	1	121.2890	0.657	2	123.3711	2.669	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	4:3:1:	C-4:C-3:C-3:	C-3:N-3:H-1:	C-4:N-3:O-1:	N(CH3)(CCH)(CCO)	C(CC[6a]H)(NCC)(H)	C(CCHO)(NCC)(O)	N(CH3)(CCH)(CCO)	C(CC[6a]H)(NCC)(H)	C(CCHO)(NCC)(O)	121.8620	0.000	1	121.8620	0.000	1	121.2890	0.657	2	123.3711	2.669	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	4:3:1:	C-4:C-3:C-3:	C[5,6]-3:N-3:H-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[5,6]H)(CCO)	C(C[5,6]C[5,5,6]C[5,6])(NCC)(H)	C(CCHN)(NCC)(O)	N(CC[6a]HH)(CC[5,6]H)(CCO)	C(C[5,6]C[5,5,6]C[5,6])(NCC)(H)	C(CCHN)(NCC)(O)	123.6030	0.000	1	123.6030	0.000	1	123.6030	0.000	1	123.3711	2.669	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:N-3:O-1:	C-4:N-3:O-1:	N(CC[6a]CC)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NCC)(O)	C(CH3)(NCC)(O)	N(CC[6a]CC)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NCC)(O)	C(CH3)(NCC)(O)	120.7740	0.000	1	120.7740	0.000	1	120.7740	0.000	1	123.3711	2.669	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	4:3:1:	C-4:C-3:C-3:	N-3:N-3:O-1:	C-4:N-3:O-1:	N(CC[6]HH)(CCO)(CNO)	C(NC[6a]H)(NCC)(O)	C(CCHO)(NCC)(O)	N(CC[6]HH)(CCO)(CNO)	C(NC[6a]H)(NCC)(O)	C(CCHO)(NCC)(O)	124.6008	0.157	4	124.6008	0.025	4	124.6008	0.025	4	123.3711	2.669	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	4:3:1:	C-4:C-3:C-3:	N[6]-3:N-3:O-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CN[6]O)(CCO)	C(N[6]C[6]2)(NCC)(O)	C(CCHH)(NCC)(O)	N(CC[6a]HH)(CN[6]O)(CCO)	C(N[6]C[6]2)(NCC)(O)	C(CCHH)(NCC)(O)	124.1765	0.689	2	124.1765	0.475	2	124.1765	0.475	2	123.3711	2.669	10	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:1:	4:3:3:	C-4:C-3:C-3:	C[6a]-3:N-3:O-1:	C-4:C-3:N-3:	N(CC[6a]HH)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NCC)(O)	C(CHHN)(CHH)(NCC)	N(CC[6a]HH)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NCC)(O)	C(CHHN)(CHH)(NCC)	120.5650	0.000	1	120.5650	0.000	1	120.5650	0.000	1	120.5650	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:2:	3:3:3:	C[6]-4:C-3:C-3:	N-3:N-3:N-2:	N-3:N-3:N-3:	N(C[6]C[6]2H)(CNN)2	C(NC[6]Al)(NC[6]C)(NC[6a])	C(NC[6a]Al)(NC[6]C)(NCC)	N(C[6]C[6]2H)(CNN)2	C(NC[6]Al)(NC[6]C)(NC[6a])	C(NC[6a]Al)(NC[6]C)(NCC)	120.8540	0.000	1	120.8540	0.000	1	120.8540	0.000	1	120.8540	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:2:	4:3:1:	S-4:C-3:C-3:	C[6a]-3:N-3:C-2:	C-4:N-3:O-1:	N(SC[6a]OO)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCS)(CC)	C(CHHO)(NCS)(O)	N(SC[6a]OO)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCS)(CC)	C(CHHO)(NCS)(O)	123.0860	0.091	2	123.0860	0.008	2	123.0860	0.008	2	123.0860	0.008	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:3:	3:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:	C-3:N-3:O-1:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CC[6a]H)(NCC)	C(CNO)(NCC)(O)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CC[6a]H)(NCC)	C(CNO)(NCC)(O)	121.0040	0.000	1	121.0040	0.000	1	121.0040	0.000	1	121.0040	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:3:	3:3:3:	C-4:C-3:C-3:	N-3:N-3:N-3:	N-3:N-3:N-3:	N(CCHH)(CNN)2	C(NCC)3	C(NCC)3	N(CCHH)(CNN)2	C(NCC)3	C(NCC)3	117.5100	0.000	1	117.5100	0.000	1	117.5100	0.000	1	117.5100	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:3:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]CH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(CH3)(NCC)(O)	N(CC[6a]CH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(CH3)(NCC)(O)	124.2200	0.000	1	124.2200	0.000	1	123.2149	5.822	8	123.2149	5.822	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:3:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCC)(NCC)	C(CBrCC)(NCC)(O)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCC)(NCC)	C(CBrCC)(NCC)(O)	117.6910	0.000	1	117.6910	0.000	1	123.2149	5.822	8	123.2149	5.822	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:3:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCC)(NCC)	C(CH3)(NCC)(O)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCC)(NCC)	C(CH3)(NCC)(O)	122.9010	0.000	1	122.9010	0.000	1	123.2149	5.822	8	123.2149	5.822	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:3:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(CCHH)(NCC)(O)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(CCHH)(NCC)(O)	125.4170	0.000	1	125.4170	0.000	1	123.2149	5.822	8	123.2149	5.822	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:3:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(CH3)(NCC)(O)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(CH3)(NCC)(O)	123.2470	0.000	1	123.2470	0.000	1	123.2149	5.822	8	123.2149	5.822	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:3:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CC[6]H)(NCC)	C(CH3)(NCC)(O)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CC[6]H)(NCC)	C(CH3)(NCC)(O)	123.4920	0.000	1	123.4920	0.000	1	123.2149	5.822	8	123.2149	5.822	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:3:3:	4:3:1:	C-4:C-3:C-3:	C[6a]-3:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CHS)(NCC)	C(CH3)(NCC)(O)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CHS)(NCC)	C(CH3)(NCC)(O)	124.3755	1.228	2	124.3755	1.509	2	123.2149	5.822	8	123.2149	5.822	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:4:1:	3:2:1:	C[6]-4:C-3:C-3:	N-3:C-4:O-1:	N-3:O-2:O-1:	N(C[6]C[6]2C)(CCO)(COO)	C(NC[6]C)(CH3)(O)	C(NC[6]C)(OC)(O)	N(C[6]C[6]2C)(CCO)(COO)	C(NC[6]C)(CH3)(O)	C(NC[6]C)(OC)(O)	119.2330	0.000	1	119.2330	0.000	1	119.2330	0.000	1	119.2330	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:4:1:	3:4:1:	C[6]-4:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(C[6]C[6]2H)(CCO)2	C(NC[6]C)(CH3)(O)	C(NC[6]C)(CH3)(O)	N(C[6]C[6]2H)(CCO)2	C(NC[6]C)(CH3)(O)	C(NC[6]C)(CH3)(O)	120.6610	0.000	1	120.6610	0.000	1	120.6610	0.000	1	120.6610	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	3:4:3:	3:3:3:	C-4:C-3:C-3:	N-3:C-4:N-3:	N-3:N-3:N-3:	N(CCHH)(CCN)(CNN)	C(NAlC)(CH3)(NCC)	C(NAlC)2(NCC)	N(CCHH)(CCN)(CNN)	C(NAlC)(CH3)(NCC)	C(NAlC)2(NCC)	125.5340	0.000	1	125.5340	0.000	1	125.5340	0.000	1	125.5340	0.000	1	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	N-3:O-2:O-1:	N(CCCH)(CCO)(COO)	C(CCHH)(NCC)(O)	C(NCC)(OC)(O)	N(CCCH)(CCO)(COO)	C(CCHH)(NCC)(O)	C(NCC)(OC)(O)	124.1885	0.446	2	124.1885	0.199	2	123.1894	1.265	8	123.1894	1.265	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	N-3:O-2:O-1:	N(CCCH)(CCO)(COO)	C(CH3)(NCC)(O)	C(NCC)(OC)(O)	N(CCCH)(CCO)(COO)	C(CH3)(NCC)(O)	C(NCC)(OC)(O)	122.7490	0.000	1	122.7490	0.000	1	123.1894	1.265	8	123.1894	1.265	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	N-3:O-2:O-1:	N(CCHH)(CCO)(COO)	C(CCHH)(NCC)(O)	C(NCC)(OC)(O)	N(CCHH)(CCO)(COO)	C(CCHH)(NCC)(O)	C(NCC)(OC)(O)	122.6280	1.603	3	122.6280	2.568	3	123.1894	1.265	8	123.1894	1.265	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	N-3:O-2:O-1:	N(CC[5]HH)(CCO)(COO)	C(CH3)(NCC)(O)	C(NCC)(OC)(O)	N(CC[5]HH)(CCO)(COO)	C(CH3)(NCC)(O)	C(NCC)(OC)(O)	122.8200	0.000	1	122.8200	0.000	1	123.1894	1.265	8	123.1894	1.265	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:2:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	N-3:O-2:O-1:	N(CC[6a]HH)(CCO)(COO)	C(CCHH)(NCC)(O)	C(NCC)(OC)(O)	N(CC[6a]HH)(CCO)(COO)	C(CCHH)(NCC)(O)	C(NCC)(OC)(O)	123.6850	0.000	1	123.6850	0.000	1	123.1894	1.265	8	123.1894	1.265	8	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(O)	C(CCH)(NCC)(H)	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(O)	C(CCH)(NCC)(H)	118.1120	0.000	1	118.1120	0.000	1	122.3973	17.983	7	122.4620	13.853	9	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(O)	C(CII)(NCC)(H)	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(O)	C(CII)(NCC)(H)	115.3480	0.000	1	115.3480	0.000	1	122.3973	17.983	7	122.4620	13.853	9	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-3:N-3:H-1:	N(CCHH)(CCH)(CCO)	C(CC[6a]HH)(NCC)(O)	C(CC[6a]H)(NCC)(H)	N(CCHH)(CCH)(CCO)	C(CC[6a]HH)(NCC)(O)	C(CC[6a]H)(NCC)(H)	125.1710	0.000	1	125.1710	0.000	1	122.3973	17.983	7	122.4620	13.853	9	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-3:N-3:H-1:	N(CH3)(CCH)(CCO)	C(CCHH)(NCC)(O)	C(CCH)(NCC)(H)	N(CH3)(CCH)(CCO)	C(CCHH)(NCC)(O)	C(CCH)(NCC)(H)	123.4640	0.000	3	123.4640	0.000	3	122.3973	17.983	7	122.4620	13.853	9	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:3:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-3:N-3:H-1:	N(CH3)(CCH)(CCO)	C(CC[5]CC)(NCC)(O)	C(CCH)(NCC)(H)	N(CH3)(CCH)(CCO)	C(CC[5]CC)(NCC)(O)	C(CCH)(NCC)(H)	127.7580	0.000	1	127.7580	0.000	1	122.3973	17.983	7	122.4620	13.853	9	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:3:1:	C[6]-4:C-3:C-3:	C[6]-4:N-3:O-1:	C[6a]-3:N-3:O-1:	N(C[6]C[6]2H)(CC[6a]O)(CC[6]O)	C(C[6]C[6,6a]N[6]H)(NC[6]C)(O)	C(C[6a]C[6a]2)(NC[6]C)(O)	N(C[6]C[6]2H)(CC[6a]O)(CC[6]O)	C(C[6]C[6,6a]N[6]H)(NC[6]C)(O)	C(C[6a]C[6a]2)(NC[6]C)(O)	123.8700	0.000	1	123.8700	0.000	1	123.8700	0.000	1	122.4620	13.853	9	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:3:1:	C[6]-4:C-3:C-3:	C[6]-4:N-3:O-1:	N-3:N-3:O-1:	N(C[6]C[6]2H)(CC[6]O)(CNO)	C(C[6]C[6]2H)(NC[6]C)(O)	C(NC[6]C)(NC[6]H)(O)	N(C[6]C[6]2H)(CC[6]O)(CNO)	C(C[6]C[6]2H)(NC[6]C)(O)	C(NC[6]C)(NC[6]H)(O)	121.5070	0.000	1	121.5070	0.000	1	121.5070	0.000	1	122.4620	13.853	9	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:3:3:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-3:C-3:N-3:	N(CC3)(CCC)(CCO)	C(CCCH)(NCC)(O)	C(CCH)2(NCC)	N(CC3)(CCC)(CCO)	C(CCCH)(NCC)(O)	C(CCH)2(NCC)	119.9910	0.000	1	119.9910	0.000	1	119.9910	0.000	1	121.4090	4.021	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	3:3:3:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-3:N-3:N-3:	N(CH3)(CCN)(CCO)	C(CH3)(NCC)(O)	C(CCN)(NCC)2	N(CH3)(CCN)(CCO)	C(CH3)(NCC)(O)	C(CCN)(NCC)2	122.8270	0.000	1	122.8270	0.000	1	122.8270	0.000	1	121.4090	4.021	2	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-4:N-3:O-1:	N(CCHH)(CCO)2	C(CCCH)(NCC)(O)	C(CCHH)(NCC)(O)	N(CCHH)(CCO)2	C(CCCH)(NCC)(O)	C(CCHH)(NCC)(O)	123.8590	0.000	1	123.8590	0.000	1	124.3621	1.721	15	124.3621	1.721	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-4:N-3:O-1:	N(CCHH)(CCO)2	C(CCHH)(NCC)(O)	C(CC3)(NCC)(O)	N(CCHH)(CCO)2	C(CCHH)(NCC)(O)	C(CC3)(NCC)(O)	124.2910	0.000	1	124.2910	0.000	1	124.3621	1.721	15	124.3621	1.721	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-4:N-3:O-1:	N(CCHH)(CCO)2	C(CCHH)(NCC)(O)	C(CH3)(NCC)(O)	N(CCHH)(CCO)2	C(CCHH)(NCC)(O)	C(CH3)(NCC)(O)	122.7890	0.000	1	122.7890	0.000	1	124.3621	1.721	15	124.3621	1.721	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-4:N-3:O-1:	N(CCHH)(CCO)2	C(CC[6a]3)(NCC)(O)	C(CH3)(NCC)(O)	N(CCHH)(CCO)2	C(CC[6a]3)(NCC)(O)	C(CH3)(NCC)(O)	127.2735	0.252	2	127.2735	0.064	2	124.3621	1.721	15	124.3621	1.721	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-4:N-3:O-1:	N(CCHH)(CCO)2	C(CH3)(NCC)(O)	C(CH3)(NCC)(O)	N(CCHH)(CCO)2	C(CH3)(NCC)(O)	C(CH3)(NCC)(O)	123.5868	0.400	5	123.5868	0.160	5	124.3621	1.721	15	124.3621	1.721	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)2	C(CCHS)(NCC)(O)	C(CH3)(NCC)(O)	N(CC[6a]HH)(CCO)2	C(CCHS)(NCC)(O)	C(CH3)(NCC)(O)	124.0840	0.464	2	124.0840	0.215	2	124.3621	1.721	15	124.3621	1.721	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:1:	4:3:1:	C-4:C-3:C-3:	C-4:N-3:O-1:	C-4:N-3:O-1:	N(CC[6a]HH)(CCO)2	C(CH3)(NCC)(O)	C(CH3)(NCC)(O)	N(CC[6a]HH)(CCO)2	C(CH3)(NCC)(O)	C(CH3)(NCC)(O)	124.6147	0.266	3	124.6147	0.071	3	124.3621	1.721	15	124.3621	1.721	15	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:N-3:	C-3:N-3:O-1:	N(CCHH)(CCC)(CCO)	C(CH3)(CHH)(NCC)	C(CNO)(NCC)(O)	N(CCHH)(CCC)(CCO)	C(CH3)(CHH)(NCC)	C(CNO)(NCC)(O)	123.1620	0.000	1	123.1620	0.000	1	122.8200	0.234	2	122.3700	0.724	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:3:	3:3:1:	C-4:C-3:C-3:	C-4:C-3:N-3:	C-3:N-3:O-1:	N(CH3)(CCC)(CCO)	C(CH3)(CCS)(NCC)	C(CNO)(NCC)(O)	N(CH3)(CCC)(CCO)	C(CH3)(CCS)(NCC)	C(CNO)(NCC)(O)	122.4780	0.000	1	122.4780	0.000	1	122.8200	0.234	2	122.3700	0.724	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:3:	3:3:1:	C-4:C-3:C-3:	C-4:N-3:N-3:	C-3:N-3:Cl-1:	N(CCHH)(CClC)(CCN)	C(CH3)(NCC)(NCH)	C(CHH)(NCC)(Cl)	N(CCHH)(CClC)(CCN)	C(CH3)(NCC)(NCH)	C(CHH)(NCC)(Cl)	121.4700	0.000	1	121.4700	0.000	1	121.4700	0.000	1	122.3700	0.724	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:3:	4:3:1:	C-4:C-3:C-3:	C-4:C-3:N-3:	C-4:N-3:O-1:	N(CC[6a]HH)(CCC)(CCO)	C(CC3)(CCH)(NCC)	C(CH3)(NCC)(O)	N(CC[6a]HH)(CCC)(CCO)	C(CC3)(CCH)(NCC)	C(CH3)(NCC)(O)	123.7630	0.000	1	123.7630	0.000	1	123.7630	0.000	1	123.0220	0.464	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP2_SP2_SP2	N	C	C	4:3:3:	4:3:3:	4:3:1:	S-4:C-3:C-3:	C-4:C-3:N-3:	C-4:N-3:O-1:	N(SC[6a]OO)(CCC)(CCO)	C(CCHH)(CHH)(NCS)	C(CCHH)(NCS)(O)	N(SC[6a]OO)(CCC)(CCO)	C(CCHH)(CHH)(NCS)	C(CCHH)(NCS)(O)	122.6515	0.322	2	122.6515	0.104	2	122.6515	0.104	2	123.0220	0.464	3	125.9098	11.774	1391	125.9098	11.774	1391
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:1:	2:3:1:	3:3:1:	C-3:C-3:H-1:	O-2:N-3:O-1:	N-3:N-3:S-1:	N(CNS)(COO)(H)	C(OC[6])(NCH)(O)	C(NCC)(NCH)(S)	N(CNS)(COO)(H)	C(OC[6])(NCH)(O)	C(NCC)(NCH)(S)	122.2840	0.000	1	122.2840	0.000	1	122.2840	0.000	1	122.2840	0.000	1	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:1:	3:2:1:	3:3:2:	C-3:C-3:H-1:	N-3:O-2:O-1:	N-3:N-3:N-2:	N(CNN)(COO)(H)	C(NCH)(OC)(O)	C(NCH)2(NCl)	N(CNN)(COO)(H)	C(NCH)(OC)(O)	C(NCH)2(NCl)	124.8320	0.000	1	124.8320	0.000	1	124.8320	0.000	1	124.8320	0.000	1	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[5a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NCC)(NCH)(S)	N(CC[5a]O)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C(NCC)(NCH)(S)	123.5530	0.000	1	123.5530	0.000	1	123.5530	0.000	1	121.8939	3.284	20	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCC)(NCH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCC)(NCH)(S)	121.7724	2.250	8	121.7724	5.061	8	122.2401	3.611	13	121.8939	3.284	20	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]2)(NCH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]2)(NCH)(S)	122.9470	0.853	2	122.9470	0.727	2	122.2401	3.611	13	121.8939	3.284	20	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:S-1:	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]C)(NCH)(S)	N(CC[6a]O)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NC[6a]C)(NCH)(S)	123.0160	1.145	3	123.0160	1.311	3	122.2401	3.611	13	121.8939	3.284	20	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N-3:N-3:Se-1:	N(CC[6a]O)(CSeN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCC)(NCH)(Se)	N(CC[6a]O)(CSeN)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(NCC)(NCH)(Se)	121.0172	0.904	4	121.0172	0.817	4	121.0172	0.817	4	121.8939	3.284	20	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:1:	3:3:1:	3:3:1:	C-3:C-3:H-1:	C[6a]-3:N-3:O-1:	N[6]-3:N-3:S-1:	N(CC[6a]O)(CN[6]S)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(N[6]C[6]2)(NCH)(S)	N(CC[6a]O)(CN[6]S)(H)	C(C[6a]C[6a]2)(NCH)(O)	C(N[6]C[6]2)(NCH)(S)	120.5670	2.390	2	120.5670	5.712	2	120.5670	5.712	2	121.8939	3.284	20	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:1:	4:3:1:	3:3:1:	C-3:C-3:H-1:	C-4:N-3:O-1:	N-3:N-3:S-1:	N(CCO)(CNS)(H)	C(CCHH)(NCH)(O)	C(NCC)(NCH)(S)	N(CCO)(CNS)(H)	C(CCHH)(NCH)(O)	C(NCC)(NCH)(S)	121.5050	0.000	1	121.5050	0.000	1	121.5050	0.000	1	121.5050	0.000	1	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:2:	3:3:1:	3:3:1:	C-3:C-3:O-2:	N-3:N-3:O-1:	N-3:N-3:O-1:	N(CNO)2(OC)	C(NCO)(NHO)(O)	C(NCO)(NHO)(O)	N(CNO)2(OC)	C(NCO)(NHO)(O)	C(NCO)(NHO)(O)	124.7730	0.000	1	124.7730	0.000	1	124.7730	0.000	1	124.7730	0.000	1	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:3:	3:1:1:	3:1:1:	C-3:C-3:C-3:	N-3:H-1:H-1:	N-3:H-1:H-1:	N(CHH)3	C(NCC)(H)2	C(NCC)(H)2	N(CHH)3	C(NCC)(H)2	C(NCC)(H)2	109.9170	0.079	3	109.9170	0.006	3	109.9170	0.006	3	109.9170	0.006	3	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:3:	3:2:1:	3:2:1:	C-3:C-3:C-3:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(CC[6a]O)(COO)2	C(NCC)(OC)(O)	C(NCC)(OC)(O)	N(CC[6a]O)(COO)2	C(NCC)(OC)(O)	C(NCC)(OC)(O)	113.8150	0.000	1	113.8150	0.000	1	113.8150	0.000	1	113.8150	0.000	1	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:2:1:	C-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:O-2:O-1:	N(CC[6a]O)(COO)2	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)(OC)(O)	N(CC[6a]O)(COO)2	C(C[6a]C[6a]2)(NCC)(O)	C(NCC)(OC)(O)	120.5425	1.114	2	120.5425	1.240	2	120.5425	1.240	2	120.5087	0.624	3	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:2:1:	C-3:C-3:N-3:	C[6a]-3:N-3:O-1:	N-3:O-2:O-1:	N(CC[6a]O)(COO)(NCC)	C(C[6a]C[6a]2)(NCN)(O)	C(NCN)(OC)(O)	N(CC[6a]O)(COO)(NCC)	C(C[6a]C[6a]2)(NCN)(O)	C(NCN)(OC)(O)	120.4410	0.000	1	120.4410	0.000	1	120.4410	0.000	1	120.5087	0.624	3	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C-3:N-3:O-1:	N-3:C-3:O-1:	N(C[6a]C[6a]2)(CCO)2	C(CC[6a]O)(NC[6a]C)(O)	C(NC[6a]C)(CCC)(O)	N(C[6a]C[6a]2)(CCO)2	C(CC[6a]O)(NC[6a]C)(O)	C(NC[6a]C)(CCC)(O)	122.3290	0.000	1	122.3290	0.000	1	122.3290	0.000	1	120.3873	2.947	3	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	C[6a]-3:N-3:O-1:	N(C[6a]N[6a]2)(CC[6a]O)2	C(C[6a]C[5a,6a]C[6a])(NC[6a]C)(O)	C(C[6a]C[5a,6a]C[6a])(NC[6a]C)(O)	N(C[6a]N[6a]2)(CC[6a]O)2	C(C[6a]C[5a,6a]C[6a])(NC[6a]C)(O)	C(C[6a]C[5a,6a]C[6a])(NC[6a]C)(O)	119.4165	0.489	2	119.4165	0.239	2	119.4165	0.239	2	120.3873	2.947	3	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:C-4:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(O)	C(NC[5a]C)(CC3)(O)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(O)	C(NC[5a]C)(CC3)(O)	117.8840	0.000	1	117.8840	0.000	1	117.8840	0.000	1	121.0035	19.463	2	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:3:	3:3:1:	3:4:1:	N[6a]-3:C-3:C-3:	C[6a]-3:N-3:O-1:	N-3:C-4:O-1:	N(N[6a]C[6a]2)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NN[6a]C)(O)	C(NN[6a]C)(CH3)(O)	N(N[6a]C[6a]2)(CC[6a]O)(CCO)	C(C[6a]C[6a]2)(NN[6a]C)(O)	C(NN[6a]C)(CH3)(O)	124.1230	0.000	1	124.1230	0.000	1	124.1230	0.000	1	121.0035	19.463	2	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:2:1:	C[6a]-3:C-3:C-3:	C[5a]-3:N[6]-3:N-3:	N-3:O-2:O-1:	N(C[6a]C[6a]2)(CC[5a]N[6])(COO)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	C(NC[6a]C)(OC)(O)	N(C[6a]C[6a]2)(CC[5a]N[6])(COO)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	C(NC[6a]C)(OC)(O)	119.8785	0.016	2	119.8785	0.000	2	119.8785	0.000	2	119.8785	0.000	2	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C-3:C-3:	N-3:N-3:N-3:	N-3:N-3:N-3:	N(C[6a]C[6a]2)(CNN)2	C(NC[6a]Pt)(NC[6a]C)(NHH)	C(NC[6a]C)(NPtH)(NCC)	N(C[6a]C[6a]2)(CNN)2	C(NC[6a]Pt)(NC[6a]C)(NHH)	C(NC[6a]C)(NPtH)(NCC)	119.7020	0.000	1	119.7020	0.000	1	119.7020	0.000	1	119.2430	0.240	3	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C-3:C-3:	N[6]-3:N-3:N-3:	N-3:N-3:N-3:	N(C[6a]C[6a]2)(CN[6]N)(CNN)	C(N[6]C[6]2)(NC[6a]C)(NPtH)	C(NC[6a]Pt)(NC[6a]C)(NHH)	N(C[6a]C[6a]2)(CN[6]N)(CNN)	C(N[6]C[6]2)(NC[6a]C)(NPtH)	C(NC[6a]Pt)(NC[6a]C)(NHH)	119.0135	0.405	2	119.0135	0.164	2	119.0135	0.164	2	119.2430	0.240	3	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:3:3:	3:4:1:	3:4:1:	N[6a]-3:C-3:C-3:	N-3:C-4:O-1:	N-3:C-4:O-1:	N(N[6a]C[6a]2)(CCO)2	C(NN[6a]C)(CCHO)(O)	C(NN[6a]C)(CCHO)(O)	N(N[6a]C[6a]2)(CCO)2	C(NN[6a]C)(CCHO)(O)	C(NN[6a]C)(CCHO)(O)	125.0710	0.000	1	125.0710	0.000	1	125.0710	0.000	1	125.0710	0.000	1	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:4:3:	3:3:2:	3:3:1:	C-3:C-4:C-3:	C[6a]-3:N-3:N-2:	N-3:N-3:O-1:	N(CC[6a]N)(CCCH)(CNO)	C(C[6a]C[6a]2)(NCC)(NC)	C(NCC)2(O)	N(CC[6a]N)(CCCH)(CNO)	C(C[6a]C[6a]2)(NCC)(NC)	C(NCC)2(O)	122.1440	0.000	1	122.1440	0.000	1	122.1440	0.000	1	122.1440	0.000	1	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	3:4:3:	3:3:3:	3:3:1:	C-3:C-4:C-3:	C[6a]-3:C-3:N-3:	N-3:N-3:O-1:	N(CC[6a]C)(CH3)(CNO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(NC[6a]C)(NCC)(O)	N(CC[6a]C)(CH3)(CNO)	C(C[6a]C[6a]2)(CCH)(NCC)	C(NC[6a]C)(NCC)(O)	122.3635	0.173	2	122.3635	0.030	2	122.3635	0.030	2	122.3635	0.030	2	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	4:3:3:	3:2:1:	3:2:1:	C-4:C-3:C-3:	N-3:O-2:O-1:	N-3:O-2:O-1:	N(CCCH)(COO)2	C(NCC)(OC)(O)	C(NCC)(OC)(O)	N(CCCH)(COO)2	C(NCC)(OC)(O)	C(NCC)(OC)(O)	119.1550	0.000	1	119.1550	0.000	1	119.1550	0.000	1	119.1550	0.000	1	120.5429	13.004	47	120.5429	13.004	47
956	930	930	0:SP3_SP2_SP2	N	C	C	4:3:3:	3:3:1:	4:3:1:	C-4:C-3:C-3:	N-3:N-3:O-1:	C-4:N-3:O-1:	N(CC3)(CCO)(CNO)	C(NC[6a]2)(NCC)(O)	C(CH3)(NCC)(O)	N(CC3)(CCO)(CNO)	C(NC[6a]2)(NCC)(O)	C(CH3)(NCC)(O)	117.4030	0.000	1	117.4030	0.000	1	117.4030	0.000	1	117.4030	0.000	1	120.5429	13.004	47	120.5429	13.004	47